Dataset Viewer
problem
stringlengths 631
1.25k
| solution
stringclasses 2
values | smiles
stringlengths 3
175
| problem_type
stringclasses 1
value | id
int64 0
5.09k
|
|---|---|---|---|---|
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify O=[N+]([O-])c1c2c(c3ccc4cccc5ccc1c3c45)CCCC2 using its calculated profile: Molecular weight: 301.35, logP: 5.37, TPSA: 43.14, HBD: 0, Hydrogen bond acceptor: 2, rotatable bonds: 1, Fsp3: 0.20, aromatic rings: 4, heteroatoms: 3, formal charge: 0.
The molecule shows: BCUTi-1h = 14.59 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.37 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = 1.06 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN), and BCUTse-1h = 3.76 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
Yes
|
O=[N+]([O-])c1c2c(c3ccc4cccc5ccc1c3c45)CCCC2
|
single_pred_Tox_AMES
| 0
|
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES O=c1c2ccccc2c(=O)c2c1ccc1c2[nH]c2c3c(=O)c4ccccc4c(=O)c3c3[nH]c4c(ccc5c(=O)c6ccccc6c(=O)c54)c3c12, assess using features MW: 646.61, logP: 6.35, TPSA: 134.00, HBD: 2, HBA: 6, rotatable bonds: 0, Fsp3: 0.00, aromatic rings: 11, heteroatoms: 8, formal charge: 0.
Consider aswell the mordred features: BCUTi-1h 14.55 (first highest Burden matrix eigenvalue weighted by ionization potential); BCUTse-1l 2.36 (Burden min eig., Sanderson EN); ATSC2pe -0.00 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN); BCUTse-1h 3.71 (Burden max eig., Sanderson EN).
|
No
|
O=c1c2ccccc2c(=O)c2c1ccc1c2[nH]c2c3c(=O)c4ccccc4c(=O)c3c3[nH]c4c(ccc5c(=O)c6ccccc6c(=O)c54)c3c12
|
single_pred_Tox_AMES
| 1
|
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound [N-]=[N+]=CC(=O)NCC(=O)NN with descriptors MW: 157.13, logP: -2.61, Topological polar surface area: 120.62, Hydrogen bond donor: 3, Hydrogen bond acceptor: 3, rotatable bonds: 3, Fsp3: 0.25, aromatic rings: 0, heteroatoms: 7, formal charge: 0.
The molecule shows: BCUTi-1h = 14.75 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.58 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = -0.14 (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN), and BCUTse-1h = 3.70 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
Yes
|
[N-]=[N+]=CC(=O)NCC(=O)NN
|
single_pred_Tox_AMES
| 2
|
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound [N-]=[N+]=C1C=NC(=O)NC1=O with descriptors MW: 138.09, logP: -1.02, Topological polar surface area: 94.93, Hydrogen bond donor: 1, Hydrogen bond acceptor: 2, rotatable bonds: 0, Fsp3: 0.00, aromatic rings: 0, heteroatoms: 6, formal charge: 0.
The molecule shows: BCUTi-1h = 14.75 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.54 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = 0.56 (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN), and BCUTse-1h = 3.70 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
Yes
|
[N-]=[N+]=C1C=NC(=O)NC1=O
|
single_pred_Tox_AMES
| 3
|
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: CCCCN(CC(O)C1=CC(=[N+]=[N-])C(=O)C=C1)N=O, consider physicochemical properties (Molecular weight: 264.29, logP: 0.87, Topological polar surface area: 106.37, HBD: 1, HBA: 4, rotatable bonds: 7, Fsp3: 0.50, aromatic rings: 0, heteroatoms: 7, formal charge: 0).
Consider the following descriptor values: BCUTi-1h (first highest Burden matrix eigenvalue weighted by ionization potential) = 14.75, BCUTse-1l (first lowest Burden eigenvalue weighted by Sanderson electronegativity) = 2.45, ATSC2pe (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN) = 0.24, and BCUTse-1h (first highest Burden eigenvalue weighted by Sanderson EN) = 3.74.
|
Yes
|
CCCCN(CC(O)C1=CC(=[N+]=[N-])C(=O)C=C1)N=O
|
single_pred_Tox_AMES
| 4
|
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound [N-]=[N+]=CC(=O)OCC(N)C(=O)O with descriptors MW: 173.13, logP: -1.76, Topological polar surface area: 126.02, Hydrogen bond donor: 2, Hydrogen bond acceptor: 4, rotatable bonds: 4, Fsp3: 0.40, aromatic rings: 0, heteroatoms: 7, formal charge: 0.
The molecule shows: BCUTi-1h = 14.75 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.58 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = 0.39 (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN), and BCUTse-1h = 3.72 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
Yes
|
[N-]=[N+]=CC(=O)OCC(N)C(=O)O
|
single_pred_Tox_AMES
| 5
|
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)OCC4(C)C3CCC21C with descriptors MW: 406.91, logP: 3.95, Topological polar surface area: 69.67, Hydrogen bond donor: 0, Hydrogen bond acceptor: 5, rotatable bonds: 2, Fsp3: 0.68, aromatic rings: 0, heteroatoms: 6, formal charge: 0.
The molecule shows: BCUTi-1h = 13.65 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.45 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = 2.79 (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN), and BCUTse-1h = 3.72 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
No
|
CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)OCC4(C)C3CCC21C
|
single_pred_Tox_AMES
| 6
|
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES Nc1nc(N)nc(N)n1, assess using features MW: 126.12, logP: -1.38, TPSA: 116.73, HBD: 3, HBA: 6, rotatable bonds: 0, Fsp3: 0.00, aromatic rings: 1, heteroatoms: 6, formal charge: 0.
Consider aswell the mordred features: BCUTi-1h 14.57 (first highest Burden matrix eigenvalue weighted by ionization potential); BCUTse-1l 2.58 (Burden min eig., Sanderson EN); ATSC2pe 2.34 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN); BCUTse-1h 3.37 (Burden max eig., Sanderson EN).
|
No
|
Nc1nc(N)nc(N)n1
|
single_pred_Tox_AMES
| 7
|
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES Cc1ccc(N=Nc2c(O)ccc3ccccc23)c([N+](=O)[O-])c1, assess using features MW: 307.31, logP: 5.18, TPSA: 88.09, HBD: 1, HBA: 5, rotatable bonds: 3, Fsp3: 0.06, aromatic rings: 3, heteroatoms: 6, formal charge: 0.
Consider aswell the mordred features: BCUTi-1h 14.74 (first highest Burden matrix eigenvalue weighted by ionization potential); BCUTse-1l 2.40 (Burden min eig., Sanderson EN); ATSC2pe 1.16 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN); BCUTse-1h 3.76 (Burden max eig., Sanderson EN).
|
Yes
|
Cc1ccc(N=Nc2c(O)ccc3ccccc23)c([N+](=O)[O-])c1
|
single_pred_Tox_AMES
| 8
|
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: CC(C)CC(=O)Nc1snc2ccccc12, consider physicochemical properties (Molecular weight: 234.32, logP: 3.28, Topological polar surface area: 41.99, HBD: 1, HBA: 3, rotatable bonds: 3, Fsp3: 0.33, aromatic rings: 2, heteroatoms: 4, formal charge: 0).
Consider the following descriptor values: BCUTi-1h (first highest Burden matrix eigenvalue weighted by ionization potential) = 14.55, BCUTse-1l (first lowest Burden eigenvalue weighted by Sanderson electronegativity) = 2.42, ATSC2pe (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN) = 1.07, and BCUTse-1h (first highest Burden eigenvalue weighted by Sanderson EN) = 3.70.
|
No
|
CC(C)CC(=O)Nc1snc2ccccc12
|
single_pred_Tox_AMES
| 9
|
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: Cc1cccc([N+](=O)[O-])c1C, consider physicochemical properties (Molecular weight: 151.16, logP: 2.21, Topological polar surface area: 43.14, HBD: 0, HBA: 2, rotatable bonds: 1, Fsp3: 0.25, aromatic rings: 1, heteroatoms: 3, formal charge: 0).
Consider the following descriptor values: BCUTi-1h (first highest Burden matrix eigenvalue weighted by ionization potential) = 14.59, BCUTse-1l (first lowest Burden eigenvalue weighted by Sanderson electronegativity) = 2.43, ATSC2pe (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN) = 1.42, and BCUTse-1h (first highest Burden eigenvalue weighted by Sanderson EN) = 3.76.
|
Yes
|
Cc1cccc([N+](=O)[O-])c1C
|
single_pred_Tox_AMES
| 10
|
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound CCC[N+](=O)[O-] with descriptors MW: 89.09, logP: 0.67, Topological polar surface area: 43.14, Hydrogen bond donor: 0, Hydrogen bond acceptor: 2, rotatable bonds: 2, Fsp3: 1.00, aromatic rings: 0, heteroatoms: 3, formal charge: 0.
The molecule shows: BCUTi-1h = 14.59 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.59 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = 1.03 (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN), and BCUTse-1h = 3.76 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
No
|
CCC[N+](=O)[O-]
|
single_pred_Tox_AMES
| 11
|
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES O=C(O)c1cc([N+](=O)[O-])cc2cccnc12, assess using features MW: 218.17, logP: 1.84, TPSA: 93.33, HBD: 1, HBA: 4, rotatable bonds: 2, Fsp3: 0.00, aromatic rings: 2, heteroatoms: 6, formal charge: 0.
Consider aswell the mordred features: BCUTi-1h 14.59 (first highest Burden matrix eigenvalue weighted by ionization potential); BCUTse-1l 2.41 (Burden min eig., Sanderson EN); ATSC2pe 1.15 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN); BCUTse-1h 3.76 (Burden max eig., Sanderson EN).
|
Yes
|
O=C(O)c1cc([N+](=O)[O-])cc2cccnc12
|
single_pred_Tox_AMES
| 12
|
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: NC(=O)Nc1nc2ccccc2[nH]1, consider physicochemical properties (Molecular weight: 176.18, logP: 1.05, Topological polar surface area: 83.80, HBD: 3, HBA: 2, rotatable bonds: 1, Fsp3: 0.00, aromatic rings: 2, heteroatoms: 5, formal charge: 0).
Consider the following descriptor values: BCUTi-1h (first highest Burden matrix eigenvalue weighted by ionization potential) = 14.56, BCUTse-1l (first lowest Burden eigenvalue weighted by Sanderson electronegativity) = 2.44, ATSC2pe (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN) = 1.95, and BCUTse-1h (first highest Burden eigenvalue weighted by Sanderson EN) = 3.70.
|
Yes
|
NC(=O)Nc1nc2ccccc2[nH]1
|
single_pred_Tox_AMES
| 13
|
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify Nc1ccc2c(c1)oc1ccccc12 using its calculated profile: Molecular weight: 183.21, logP: 3.17, TPSA: 39.16, HBD: 1, Hydrogen bond acceptor: 2, rotatable bonds: 0, Fsp3: 0.00, aromatic rings: 3, heteroatoms: 2, formal charge: 0.
The molecule shows: BCUTi-1h = 14.54 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.40 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = 0.22 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN), and BCUTse-1h = 3.70 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
Yes
|
Nc1ccc2c(c1)oc1ccccc12
|
single_pred_Tox_AMES
| 14
|
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES Cc1ccc2ccc3ccc(C)cc3c2c1, assess using features MW: 206.29, logP: 4.61, TPSA: 0.00, HBD: 0, HBA: 0, rotatable bonds: 0, Fsp3: 0.12, aromatic rings: 3, heteroatoms: 0, formal charge: 0.
Consider aswell the mordred features: BCUTi-1h 11.64 (first highest Burden matrix eigenvalue weighted by ionization potential); BCUTse-1l 2.38 (Burden min eig., Sanderson EN); ATSC2pe 0.23 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN); BCUTse-1h 3.12 (Burden max eig., Sanderson EN).
|
Yes
|
Cc1ccc2ccc3ccc(C)cc3c2c1
|
single_pred_Tox_AMES
| 15
|
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify Cc1cc2c(nc(N)n2C)c2ncc(-c3ccccc3)nc12 using its calculated profile: Molecular weight: 289.34, logP: 3.07, TPSA: 69.62, HBD: 1, Hydrogen bond acceptor: 5, rotatable bonds: 1, Fsp3: 0.12, aromatic rings: 4, heteroatoms: 5, formal charge: 0.
The molecule shows: BCUTi-1h = 14.56 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.42 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = 1.09 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN), and BCUTse-1h = 3.35 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
Yes
|
Cc1cc2c(nc(N)n2C)c2ncc(-c3ccccc3)nc12
|
single_pred_Tox_AMES
| 16
|
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound NNc1nnc(NN)c2ccccc12 with descriptors MW: 190.21, logP: 0.20, Topological polar surface area: 101.88, Hydrogen bond donor: 4, Hydrogen bond acceptor: 6, rotatable bonds: 2, Fsp3: 0.00, aromatic rings: 2, heteroatoms: 6, formal charge: 0.
The molecule shows: BCUTi-1h = 14.69 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.41 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = -0.24 (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN), and BCUTse-1h = 3.39 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
Yes
|
NNc1nnc(NN)c2ccccc12
|
single_pred_Tox_AMES
| 17
|
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify C=CC(=O)NCNC(=O)C=C using its calculated profile: Molecular weight: 154.17, logP: -0.45, TPSA: 58.20, HBD: 2, Hydrogen bond acceptor: 2, rotatable bonds: 4, Fsp3: 0.14, aromatic rings: 0, heteroatoms: 4, formal charge: 0.
The molecule shows: BCUTi-1h = 14.54 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.51 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = 0.86 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN), and BCUTse-1h = 3.70 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
Yes
|
C=CC(=O)NCNC(=O)C=C
|
single_pred_Tox_AMES
| 18
|
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: OCc1cc2c3c(cccc3c1)-c1ccccc1-2, consider physicochemical properties (Molecular weight: 232.28, logP: 3.98, Topological polar surface area: 20.23, HBD: 1, HBA: 1, rotatable bonds: 1, Fsp3: 0.06, aromatic rings: 3, heteroatoms: 1, formal charge: 0).
Consider the following descriptor values: BCUTi-1h (first highest Burden matrix eigenvalue weighted by ionization potential) = 13.62, BCUTse-1l (first lowest Burden eigenvalue weighted by Sanderson electronegativity) = 2.40, ATSC2pe (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN) = -0.50, and BCUTse-1h (first highest Burden eigenvalue weighted by Sanderson EN) = 3.67.
|
No
|
OCc1cc2c3c(cccc3c1)-c1ccccc1-2
|
single_pred_Tox_AMES
| 19
|
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: Cc1cc(O)c2c(c1)C(=O)C13C4C(=O)C56C(=O)c7c(O)cc(C)cc7C(=O)C57C(C(=O)C16C2=O)C(C)C3C7C4C, consider physicochemical properties (Molecular weight: 536.54, logP: 3.06, Topological polar surface area: 142.88, HBD: 2, HBA: 8, rotatable bonds: 0, Fsp3: 0.44, aromatic rings: 2, heteroatoms: 8, formal charge: 0).
Consider the following descriptor values: BCUTi-1h (first highest Burden matrix eigenvalue weighted by ionization potential) = 13.64, BCUTse-1l (first lowest Burden eigenvalue weighted by Sanderson electronegativity) = 2.42, ATSC2pe (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN) = 1.36, and BCUTse-1h (first highest Burden eigenvalue weighted by Sanderson EN) = 3.71.
|
No
|
Cc1cc(O)c2c(c1)C(=O)C13C4C(=O)C56C(=O)c7c(O)cc(C)cc7C(=O)C57C(C(=O)C16C2=O)C(C)C3C7C4C
|
single_pred_Tox_AMES
| 20
|
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES Cc1nc(N)nc(N)n1, assess using features MW: 125.14, logP: -0.66, TPSA: 90.71, HBD: 2, HBA: 5, rotatable bonds: 0, Fsp3: 0.25, aromatic rings: 1, heteroatoms: 5, formal charge: 0.
Consider aswell the mordred features: BCUTi-1h 14.57 (first highest Burden matrix eigenvalue weighted by ionization potential); BCUTse-1l 2.56 (Burden min eig., Sanderson EN); ATSC2pe 2.29 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN); BCUTse-1h 3.36 (Burden max eig., Sanderson EN).
|
No
|
Cc1nc(N)nc(N)n1
|
single_pred_Tox_AMES
| 21
|
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound CCNc1nc(N)nc(Cl)n1 with descriptors MW: 173.61, logP: 0.54, Topological polar surface area: 76.72, Hydrogen bond donor: 2, Hydrogen bond acceptor: 5, rotatable bonds: 2, Fsp3: 0.40, aromatic rings: 1, heteroatoms: 6, formal charge: 0.
The molecule shows: BCUTi-1h = 14.57 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.58 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = 2.51 (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN), and BCUTse-1h = 3.50 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
No
|
CCNc1nc(N)nc(Cl)n1
|
single_pred_Tox_AMES
| 22
|
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound CC(=O)NC(CSC(Cl)=C(Cl)Cl)C(=O)O with descriptors MW: 292.57, logP: 2.15, Topological polar surface area: 66.40, Hydrogen bond donor: 2, Hydrogen bond acceptor: 3, rotatable bonds: 5, Fsp3: 0.43, aromatic rings: 0, heteroatoms: 8, formal charge: 0.
The molecule shows: BCUTi-1h = 14.54 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.51 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = 1.83 (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN), and BCUTse-1h = 3.71 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
Yes
|
CC(=O)NC(CSC(Cl)=C(Cl)Cl)C(=O)O
|
single_pred_Tox_AMES
| 23
|
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: CC(C)[C@@H]1CC[C@H](C)[C@@H]2CC[C@H](C)C[C@@H]12, consider physicochemical properties (Molecular weight: 208.39, logP: 4.74, Topological polar surface area: 0.00, HBD: 0, HBA: 0, rotatable bonds: 1, Fsp3: 1.00, aromatic rings: 0, heteroatoms: 0, formal charge: 0).
Consider the following descriptor values: BCUTi-1h (first highest Burden matrix eigenvalue weighted by ionization potential) = 11.52, BCUTse-1l (first lowest Burden eigenvalue weighted by Sanderson electronegativity) = 2.50, ATSC2pe (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN) = 0.06, and BCUTse-1h (first highest Burden eigenvalue weighted by Sanderson EN) = 3.00.
|
Yes
|
CC(C)[C@@H]1CC[C@H](C)[C@@H]2CC[C@H](C)C[C@@H]12
|
single_pred_Tox_AMES
| 24
|
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify CCN=NNCC using its calculated profile: Molecular weight: 101.15, logP: 0.98, TPSA: 36.75, HBD: 1, Hydrogen bond acceptor: 2, rotatable bonds: 3, Fsp3: 1.00, aromatic rings: 0, heteroatoms: 3, formal charge: 0.
The molecule shows: BCUTi-1h = 14.76 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.63 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = 0.10 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN), and BCUTse-1h = 3.43 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
Yes
|
CCN=NNCC
|
single_pred_Tox_AMES
| 25
|
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: O=[N+]([O-])c1ccc2c(c1)-c1cccc3cccc-2c13, consider physicochemical properties (Molecular weight: 247.25, logP: 4.40, Topological polar surface area: 43.14, HBD: 0, HBA: 2, rotatable bonds: 1, Fsp3: 0.00, aromatic rings: 3, heteroatoms: 3, formal charge: 0).
Consider the following descriptor values: BCUTi-1h (first highest Burden matrix eigenvalue weighted by ionization potential) = 14.59, BCUTse-1l (first lowest Burden eigenvalue weighted by Sanderson electronegativity) = 2.40, ATSC2pe (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN) = 0.79, and BCUTse-1h (first highest Burden eigenvalue weighted by Sanderson EN) = 3.76.
|
Yes
|
O=[N+]([O-])c1ccc2c(c1)-c1cccc3cccc-2c13
|
single_pred_Tox_AMES
| 26
|
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify c1ccc(-c2ccc(CC[C@H]3CO3)cc2)cc1 using its calculated profile: Molecular weight: 224.30, logP: 3.69, TPSA: 12.53, HBD: 0, Hydrogen bond acceptor: 1, rotatable bonds: 4, Fsp3: 0.25, aromatic rings: 2, heteroatoms: 1, formal charge: 0.
The molecule shows: BCUTi-1h = 13.63 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.42 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = -0.83 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN), and BCUTse-1h = 3.68 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
Yes
|
c1ccc(-c2ccc(CC[C@H]3CO3)cc2)cc1
|
single_pred_Tox_AMES
| 27
|
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound Oc1cc2c3ccccc3ccc2c2ccccc12 with descriptors MW: 244.29, logP: 4.85, Topological polar surface area: 20.23, Hydrogen bond donor: 1, Hydrogen bond acceptor: 1, rotatable bonds: 0, Fsp3: 0.00, aromatic rings: 4, heteroatoms: 1, formal charge: 0.
The molecule shows: BCUTi-1h = 13.62 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.37 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = -0.04 (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN), and BCUTse-1h = 3.67 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
Yes
|
Oc1cc2c3ccccc3ccc2c2ccccc12
|
single_pred_Tox_AMES
| 28
|
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify Oc1ccc2ccccc2c1N=Nc1ccccc1 using its calculated profile: Molecular weight: 248.28, logP: 4.96, TPSA: 44.95, HBD: 1, Hydrogen bond acceptor: 3, rotatable bonds: 2, Fsp3: 0.00, aromatic rings: 3, heteroatoms: 3, formal charge: 0.
The molecule shows: BCUTi-1h = 14.74 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.40 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = 0.04 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN), and BCUTse-1h = 3.67 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
Yes
|
Oc1ccc2ccccc2c1N=Nc1ccccc1
|
single_pred_Tox_AMES
| 29
|
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify CCOC(=O)C(C)Br using its calculated profile: Molecular weight: 181.03, logP: 1.33, TPSA: 26.30, HBD: 0, Hydrogen bond acceptor: 2, rotatable bonds: 2, Fsp3: 0.80, aromatic rings: 0, heteroatoms: 3, formal charge: 0.
The molecule shows: BCUTi-1h = 13.64 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.57 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = 0.86 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN), and BCUTse-1h = 3.71 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
Yes
|
CCOC(=O)C(C)Br
|
single_pred_Tox_AMES
| 30
|
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES COC1(OC2CCC3C4CCC5CC6SC6CC5(C)C4CCC23C)CCCC1, assess using features MW: 404.66, logP: 6.42, TPSA: 18.46, HBD: 0, HBA: 3, rotatable bonds: 3, Fsp3: 1.00, aromatic rings: 0, heteroatoms: 3, formal charge: 0.
Consider aswell the mordred features: BCUTi-1h 13.63 (first highest Burden matrix eigenvalue weighted by ionization potential); BCUTse-1l 2.49 (Burden min eig., Sanderson EN); ATSC2pe 1.32 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN); BCUTse-1h 3.69 (Burden max eig., Sanderson EN).
|
No
|
COC1(OC2CCC3C4CCC5CC6SC6CC5(C)C4CCC23C)CCCC1
|
single_pred_Tox_AMES
| 31
|
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: CC(=C\C1=CCOC1=O)/C=C(C)/C=C/C=C(\C)C(=O)C12OC1C(O)(CCO)NC2=O, consider physicochemical properties (Molecular weight: 415.44, logP: 0.77, Topological polar surface area: 125.46, HBD: 3, HBA: 7, rotatable bonds: 8, Fsp3: 0.41, aromatic rings: 0, heteroatoms: 8, formal charge: 0).
Consider the following descriptor values: BCUTi-1h (first highest Burden matrix eigenvalue weighted by ionization potential) = 14.54, BCUTse-1l (first lowest Burden eigenvalue weighted by Sanderson electronegativity) = 2.44, ATSC2pe (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN) = 1.66, and BCUTse-1h (first highest Burden eigenvalue weighted by Sanderson EN) = 3.72.
|
Yes
|
CC(=C\C1=CCOC1=O)/C=C(C)/C=C/C=C(\C)C(=O)C12OC1C(O)(CCO)NC2=O
|
single_pred_Tox_AMES
| 32
|
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound CCO[P@](=S)(CC)Sc1ccccc1 with descriptors MW: 246.34, logP: 4.14, Topological polar surface area: 9.23, Hydrogen bond donor: 0, Hydrogen bond acceptor: 3, rotatable bonds: 5, Fsp3: 0.40, aromatic rings: 1, heteroatoms: 4, formal charge: 0.
The molecule shows: BCUTi-1h = 13.63 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.38 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = 0.31 (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN), and BCUTse-1h = 3.67 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
No
|
CCO[P@](=S)(CC)Sc1ccccc1
|
single_pred_Tox_AMES
| 33
|
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: Nc1ccc([N+](=O)[O-])c(N)c1, consider physicochemical properties (Molecular weight: 153.14, logP: 0.76, Topological polar surface area: 95.18, HBD: 2, HBA: 4, rotatable bonds: 1, Fsp3: 0.00, aromatic rings: 1, heteroatoms: 5, formal charge: 0).
Consider the following descriptor values: BCUTi-1h (first highest Burden matrix eigenvalue weighted by ionization potential) = 14.59, BCUTse-1l (first lowest Burden eigenvalue weighted by Sanderson electronegativity) = 2.44, ATSC2pe (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN) = 1.02, and BCUTse-1h (first highest Burden eigenvalue weighted by Sanderson EN) = 3.76.
|
Yes
|
Nc1ccc([N+](=O)[O-])c(N)c1
|
single_pred_Tox_AMES
| 34
|
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES CCSCCSP(=O)(OC)OC, assess using features MW: 230.29, logP: 2.87, TPSA: 35.53, HBD: 0, HBA: 5, rotatable bonds: 7, Fsp3: 1.00, aromatic rings: 0, heteroatoms: 6, formal charge: 0.
Consider aswell the mordred features: BCUTi-1h 13.64 (first highest Burden matrix eigenvalue weighted by ionization potential); BCUTse-1l 2.44 (Burden min eig., Sanderson EN); ATSC2pe 2.18 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN); BCUTse-1h 3.71 (Burden max eig., Sanderson EN).
|
No
|
CCSCCSP(=O)(OC)OC
|
single_pred_Tox_AMES
| 35
|
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound Brc1ccccc1 with descriptors MW: 157.01, logP: 2.45, Topological polar surface area: 0.00, Hydrogen bond donor: 0, Hydrogen bond acceptor: 0, rotatable bonds: 0, Fsp3: 0.00, aromatic rings: 1, heteroatoms: 1, formal charge: 0.
The molecule shows: BCUTi-1h = 11.84 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.44 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = -0.07 (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN), and BCUTse-1h = 3.25 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
No
|
Brc1ccccc1
|
single_pred_Tox_AMES
| 36
|
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: Cc1cc(N)c(S(=O)(=O)O)cc1Cl, consider physicochemical properties (Molecular weight: 221.67, logP: 1.48, Topological polar surface area: 80.39, HBD: 2, HBA: 3, rotatable bonds: 1, Fsp3: 0.14, aromatic rings: 1, heteroatoms: 6, formal charge: 0).
Consider the following descriptor values: BCUTi-1h (first highest Burden matrix eigenvalue weighted by ionization potential) = 14.54, BCUTse-1l (first lowest Burden eigenvalue weighted by Sanderson electronegativity) = 2.43, ATSC2pe (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN) = 2.74, and BCUTse-1h (first highest Burden eigenvalue weighted by Sanderson EN) = 3.78.
|
No
|
Cc1cc(N)c(S(=O)(=O)O)cc1Cl
|
single_pred_Tox_AMES
| 37
|
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound Oc1ccc2cc(SSc3ccc4cc(O)ccc4c3)ccc2c1 with descriptors MW: 350.46, logP: 6.20, Topological polar surface area: 40.46, Hydrogen bond donor: 2, Hydrogen bond acceptor: 4, rotatable bonds: 3, Fsp3: 0.00, aromatic rings: 4, heteroatoms: 4, formal charge: 0.
The molecule shows: BCUTi-1h = 13.62 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.40 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = -0.02 (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN), and BCUTse-1h = 3.67 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
No
|
Oc1ccc2cc(SSc3ccc4cc(O)ccc4c3)ccc2c1
|
single_pred_Tox_AMES
| 38
|
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify CN(C)CCNC(=O)c1cccc2c1C(=O)c1ccccc1C2=O using its calculated profile: Molecular weight: 322.36, logP: 1.75, TPSA: 66.48, HBD: 1, Hydrogen bond acceptor: 4, rotatable bonds: 4, Fsp3: 0.21, aromatic rings: 2, heteroatoms: 5, formal charge: 0.
The molecule shows: BCUTi-1h = 14.54 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.42 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = -0.25 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN), and BCUTse-1h = 3.71 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
Yes
|
CN(C)CCNC(=O)c1cccc2c1C(=O)c1ccccc1C2=O
|
single_pred_Tox_AMES
| 39
|
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound Cc1cc(O)c2c(c1)C(=O)c1c(c(O)cc(O)c1-c1c(O)cc(O)c3c1C(=O)c1cc(C)cc(O)c1C3=O)C2=O with descriptors MW: 538.46, logP: 3.75, Topological polar surface area: 189.66, Hydrogen bond donor: 6, Hydrogen bond acceptor: 10, rotatable bonds: 1, Fsp3: 0.07, aromatic rings: 4, heteroatoms: 10, formal charge: 0.
The molecule shows: BCUTi-1h = 13.64 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.40 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = 0.71 (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN), and BCUTse-1h = 3.71 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
No
|
Cc1cc(O)c2c(c1)C(=O)c1c(c(O)cc(O)c1-c1c(O)cc(O)c3c1C(=O)c1cc(C)cc(O)c1C3=O)C2=O
|
single_pred_Tox_AMES
| 40
|
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound COCCl with descriptors MW: 80.51, logP: 0.83, Topological polar surface area: 9.23, Hydrogen bond donor: 0, Hydrogen bond acceptor: 1, rotatable bonds: 1, Fsp3: 1.00, aromatic rings: 0, heteroatoms: 2, formal charge: 0.
The molecule shows: BCUTi-1h = 13.63 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.71 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = -0.89 (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN), and BCUTse-1h = 3.68 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
No
|
COCCl
|
single_pred_Tox_AMES
| 41
|
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: O=NN1CCOCC1, consider physicochemical properties (Molecular weight: 116.12, logP: 0.00, Topological polar surface area: 41.90, HBD: 0, HBA: 3, rotatable bonds: 1, Fsp3: 1.00, aromatic rings: 0, heteroatoms: 4, formal charge: 0).
Consider the following descriptor values: BCUTi-1h (first highest Burden matrix eigenvalue weighted by ionization potential) = 14.66, BCUTse-1l (first lowest Burden eigenvalue weighted by Sanderson electronegativity) = 2.62, ATSC2pe (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN) = -1.00, and BCUTse-1h (first highest Burden eigenvalue weighted by Sanderson EN) = 3.74.
|
Yes
|
O=NN1CCOCC1
|
single_pred_Tox_AMES
| 42
|
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound Nc1ccc(Nc2ccccc2)cc1 with descriptors MW: 184.24, logP: 3.01, Topological polar surface area: 38.05, Hydrogen bond donor: 2, Hydrogen bond acceptor: 2, rotatable bonds: 2, Fsp3: 0.00, aromatic rings: 2, heteroatoms: 2, formal charge: 0.
The molecule shows: BCUTi-1h = 14.54 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.44 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = 0.09 (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN), and BCUTse-1h = 3.25 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
No
|
Nc1ccc(Nc2ccccc2)cc1
|
single_pred_Tox_AMES
| 43
|
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES C=C(C)C(=O)OCCCCC, assess using features MW: 156.22, logP: 2.30, TPSA: 26.30, HBD: 0, HBA: 2, rotatable bonds: 5, Fsp3: 0.67, aromatic rings: 0, heteroatoms: 2, formal charge: 0.
Consider aswell the mordred features: BCUTi-1h 13.64 (first highest Burden matrix eigenvalue weighted by ionization potential); BCUTse-1l 2.49 (Burden min eig., Sanderson EN); ATSC2pe 1.04 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN); BCUTse-1h 3.71 (Burden max eig., Sanderson EN).
|
No
|
C=C(C)C(=O)OCCCCC
|
single_pred_Tox_AMES
| 44
|
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES O=C(O)c1ccccc1, assess using features MW: 122.12, logP: 1.38, TPSA: 37.30, HBD: 1, HBA: 1, rotatable bonds: 1, Fsp3: 0.00, aromatic rings: 1, heteroatoms: 2, formal charge: 0.
Consider aswell the mordred features: BCUTi-1h 13.64 (first highest Burden matrix eigenvalue weighted by ionization potential); BCUTse-1l 2.44 (Burden min eig., Sanderson EN); ATSC2pe 0.80 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN); BCUTse-1h 3.71 (Burden max eig., Sanderson EN).
|
No
|
O=C(O)c1ccccc1
|
single_pred_Tox_AMES
| 45
|
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: c1cc2c3c(c1)ccc1cccc(c13)C2, consider physicochemical properties (Molecular weight: 190.24, logP: 3.90, Topological polar surface area: 0.00, HBD: 0, HBA: 0, rotatable bonds: 0, Fsp3: 0.07, aromatic rings: 3, heteroatoms: 0, formal charge: 0).
Consider the following descriptor values: BCUTi-1h (first highest Burden matrix eigenvalue weighted by ionization potential) = 11.64, BCUTse-1l (first lowest Burden eigenvalue weighted by Sanderson electronegativity) = 2.38, ATSC2pe (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN) = -0.01, and BCUTse-1h (first highest Burden eigenvalue weighted by Sanderson EN) = 3.13.
|
Yes
|
c1cc2c3c(c1)ccc1cccc(c13)C2
|
single_pred_Tox_AMES
| 46
|
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: Fc1ccccc1-c1ccccc1, consider physicochemical properties (Molecular weight: 172.20, logP: 3.49, Topological polar surface area: 0.00, HBD: 0, HBA: 0, rotatable bonds: 1, Fsp3: 0.00, aromatic rings: 2, heteroatoms: 1, formal charge: 0).
Consider the following descriptor values: BCUTi-1h (first highest Burden matrix eigenvalue weighted by ionization potential) = 17.42, BCUTse-1l (first lowest Burden eigenvalue weighted by Sanderson electronegativity) = 2.42, ATSC2pe (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN) = -0.05, and BCUTse-1h (first highest Burden eigenvalue weighted by Sanderson EN) = 4.01.
|
No
|
Fc1ccccc1-c1ccccc1
|
single_pred_Tox_AMES
| 47
|
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound Clc1ccc(-c2ccc(Cl)c(Cl)c2Cl)cc1Cl with descriptors MW: 326.44, logP: 6.62, Topological polar surface area: 0.00, Hydrogen bond donor: 0, Hydrogen bond acceptor: 0, rotatable bonds: 1, Fsp3: 0.00, aromatic rings: 2, heteroatoms: 5, formal charge: 0.
The molecule shows: BCUTi-1h = 12.98 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.42 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = -0.03 (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN), and BCUTse-1h = 3.50 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
No
|
Clc1ccc(-c2ccc(Cl)c(Cl)c2Cl)cc1Cl
|
single_pred_Tox_AMES
| 48
|
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: CC1COCc2cc3c(cc21)C(C)(C)C(C)C3(C)C, consider physicochemical properties (Molecular weight: 258.40, logP: 4.53, Topological polar surface area: 9.23, HBD: 0, HBA: 1, rotatable bonds: 0, Fsp3: 0.67, aromatic rings: 1, heteroatoms: 1, formal charge: 0).
Consider the following descriptor values: BCUTi-1h (first highest Burden matrix eigenvalue weighted by ionization potential) = 13.63, BCUTse-1l (first lowest Burden eigenvalue weighted by Sanderson electronegativity) = 2.42, ATSC2pe (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN) = 0.35, and BCUTse-1h (first highest Burden eigenvalue weighted by Sanderson EN) = 3.68.
|
No
|
CC1COCc2cc3c(cc21)C(C)(C)C(C)C3(C)C
|
single_pred_Tox_AMES
| 49
|
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C, assess using features MW: 323.81, logP: 3.67, TPSA: 75.11, HBD: 2, HBA: 5, rotatable bonds: 5, Fsp3: 0.21, aromatic rings: 2, heteroatoms: 7, formal charge: 0.
Consider aswell the mordred features: BCUTi-1h 14.56 (first highest Burden matrix eigenvalue weighted by ionization potential); BCUTse-1l 2.43 (Burden min eig., Sanderson EN); ATSC2pe 2.44 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN); BCUTse-1h 3.71 (Burden max eig., Sanderson EN).
|
No
|
Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C
|
single_pred_Tox_AMES
| 50
|
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES Nc1ccc2ccccc2c1N=Nc1ccc([N+](=O)[O-])cc1, assess using features MW: 292.30, logP: 4.75, TPSA: 93.88, HBD: 1, HBA: 5, rotatable bonds: 3, Fsp3: 0.00, aromatic rings: 3, heteroatoms: 6, formal charge: 0.
Consider aswell the mordred features: BCUTi-1h 14.74 (first highest Burden matrix eigenvalue weighted by ionization potential); BCUTse-1l 2.40 (Burden min eig., Sanderson EN); ATSC2pe 0.93 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN); BCUTse-1h 3.76 (Burden max eig., Sanderson EN).
|
Yes
|
Nc1ccc2ccccc2c1N=Nc1ccc([N+](=O)[O-])cc1
|
single_pred_Tox_AMES
| 51
|
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound Oc1ccc(Cc2ccccc2O)cc1 with descriptors MW: 200.24, logP: 2.69, Topological polar surface area: 40.46, Hydrogen bond donor: 2, Hydrogen bond acceptor: 2, rotatable bonds: 2, Fsp3: 0.08, aromatic rings: 2, heteroatoms: 2, formal charge: 0.
The molecule shows: BCUTi-1h = 13.62 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.43 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = 0.04 (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN), and BCUTse-1h = 3.67 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
No
|
Oc1ccc(Cc2ccccc2O)cc1
|
single_pred_Tox_AMES
| 52
|
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: CC(=O)N(O)c1ccc(Oc2ccccc2)cc1, consider physicochemical properties (Molecular weight: 243.26, logP: 3.22, Topological polar surface area: 49.77, HBD: 1, HBA: 3, rotatable bonds: 3, Fsp3: 0.07, aromatic rings: 2, heteroatoms: 4, formal charge: 0).
Consider the following descriptor values: BCUTi-1h (first highest Burden matrix eigenvalue weighted by ionization potential) = 14.55, BCUTse-1l (first lowest Burden eigenvalue weighted by Sanderson electronegativity) = 2.44, ATSC2pe (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN) = 0.72, and BCUTse-1h (first highest Burden eigenvalue weighted by Sanderson EN) = 3.70.
|
Yes
|
CC(=O)N(O)c1ccc(Oc2ccccc2)cc1
|
single_pred_Tox_AMES
| 53
|
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify CC(C)(c1ccc(OP(O)O)cc1)c1ccc(OP(O)O)cc1 using its calculated profile: Molecular weight: 356.25, logP: 3.19, TPSA: 99.38, HBD: 4, Hydrogen bond acceptor: 6, rotatable bonds: 6, Fsp3: 0.20, aromatic rings: 2, heteroatoms: 8, formal charge: 0.
The molecule shows: BCUTi-1h = 13.64 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.43 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = 6.05 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN), and BCUTse-1h = 3.69 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
No
|
CC(C)(c1ccc(OP(O)O)cc1)c1ccc(OP(O)O)cc1
|
single_pred_Tox_AMES
| 54
|
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay.Given the SMILES: CCCCCCCC(=O)Cl, consider physicochemical properties such as the molecular weight: 162.66, logP: 3.11, TPSA: 17.07, HBD: 0, HBA: 1, RotBonds: 6, Fsp3: 0.88, AromRings: 0, Heteroatoms: 2, FormalCharge: 0
Take into consideration that the molecule exhibits a BCUTi-1h (first highest eigenvalue of Burden matrix weighted by ionization potential) value of 13.64, a BCUTse-1l (first lowest eigenvalue of Burden matrix weighted by sanderson electronegativity) value of 2.56, a ATSC2pe (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN) value of 0.75, a BCUTse-1h (first highest eigenvalue of Burden matrix weighted by sanderson EN) value of 3.70
There are 2 structural alerts: (1) [CX3;$([R0][#6]),$([H1R0])](=[OX1])[FX1,ClX1,BrX1,IX1]: mechanism — Acylates DNA nucleophiles; halogen increases carbonyl carbon electrophilicity.; effect — Often positive in Ames; risk of DNA adducts.; (2) [CX3;$([R0][#6]),$([H1R0])](=[OX1])[ClX1]: mechanism — Highly electrophilic carbonyl carbon; readily acylates nucleophilic sites in DNA.; effect — Ames-positive tendency.
|
Yes
|
CCCCCCCC(=O)Cl
|
single_pred_Tox_AMES
| 55
|
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: CCNC(=O)Nc1ncc([N+](=O)[O-])s1, consider physicochemical properties (Molecular weight: 216.22, logP: 1.19, Topological polar surface area: 97.16, HBD: 2, HBA: 5, rotatable bonds: 3, Fsp3: 0.33, aromatic rings: 1, heteroatoms: 8, formal charge: 0).
Consider the following descriptor values: BCUTi-1h (first highest Burden matrix eigenvalue weighted by ionization potential) = 14.59, BCUTse-1l (first lowest Burden eigenvalue weighted by Sanderson electronegativity) = 2.54, ATSC2pe (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN) = 1.95, and BCUTse-1h (first highest Burden eigenvalue weighted by Sanderson EN) = 3.76.
|
Yes
|
CCNC(=O)Nc1ncc([N+](=O)[O-])s1
|
single_pred_Tox_AMES
| 56
|
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify COc1ccc(O)c2c(=O)c3c(OC)cc4c(c3oc12)[C@@H]1C=CO[C@H]1O4 using its calculated profile: Molecular weight: 354.31, logP: 3.02, TPSA: 87.36, HBD: 1, Hydrogen bond acceptor: 7, rotatable bonds: 2, Fsp3: 0.21, aromatic rings: 3, heteroatoms: 7, formal charge: 0.
The molecule shows: BCUTi-1h = 13.64 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.40 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = -1.61 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN), and BCUTse-1h = 3.71 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
Yes
|
COc1ccc(O)c2c(=O)c3c(OC)cc4c(c3oc12)[C@@H]1C=CO[C@H]1O4
|
single_pred_Tox_AMES
| 57
|
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: O=[N+]([O-])c1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2, consider physicochemical properties (Molecular weight: 332.53, logP: 5.45, Topological polar surface area: 61.60, HBD: 0, HBA: 4, rotatable bonds: 1, Fsp3: 0.00, aromatic rings: 2, heteroatoms: 8, formal charge: 0).
Consider the following descriptor values: BCUTi-1h (first highest Burden matrix eigenvalue weighted by ionization potential) = 14.59, BCUTse-1l (first lowest Burden eigenvalue weighted by Sanderson electronegativity) = 2.44, ATSC2pe (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN) = -0.12, and BCUTse-1h (first highest Burden eigenvalue weighted by Sanderson EN) = 3.76.
|
Yes
|
O=[N+]([O-])c1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2
|
single_pred_Tox_AMES
| 58
|
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify O=C1C=C[C@]2(O)c3c(ccc(O)c31)-c1ccc(O)c3c1[C@H]2[C@H]1O[C@H]1C3=O using its calculated profile: Molecular weight: 348.31, logP: 1.77, TPSA: 107.36, HBD: 3, Hydrogen bond acceptor: 6, rotatable bonds: 0, Fsp3: 0.20, aromatic rings: 2, heteroatoms: 6, formal charge: 0.
The molecule shows: BCUTi-1h = 13.64 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.41 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = -0.71 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN), and BCUTse-1h = 3.70 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
Yes
|
O=C1C=C[C@]2(O)c3c(ccc(O)c31)-c1ccc(O)c3c1[C@H]2[C@H]1O[C@H]1C3=O
|
single_pred_Tox_AMES
| 59
|
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify COC(N)=O using its calculated profile: Molecular weight: 75.07, logP: -0.29, TPSA: 52.32, HBD: 1, Hydrogen bond acceptor: 2, rotatable bonds: 0, Fsp3: 0.50, aromatic rings: 0, heteroatoms: 3, formal charge: 0.
The molecule shows: BCUTi-1h = 14.54 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.67 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = 1.12 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN), and BCUTse-1h = 3.72 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
No
|
COC(N)=O
|
single_pred_Tox_AMES
| 60
|
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify Cc1c2ccccc2c(CBr)c2ccccc12 using its calculated profile: Molecular weight: 285.18, logP: 5.20, TPSA: 0.00, HBD: 0, Hydrogen bond acceptor: 0, rotatable bonds: 1, Fsp3: 0.12, aromatic rings: 3, heteroatoms: 1, formal charge: 0.
The molecule shows: BCUTi-1h = 11.84 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.38 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = -0.10 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN), and BCUTse-1h = 3.25 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
Yes
|
Cc1c2ccccc2c(CBr)c2ccccc12
|
single_pred_Tox_AMES
| 61
|
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify C=CC(=O)OC using its calculated profile: Molecular weight: 86.09, logP: 0.35, TPSA: 26.30, HBD: 0, Hydrogen bond acceptor: 2, rotatable bonds: 1, Fsp3: 0.25, aromatic rings: 0, heteroatoms: 2, formal charge: 0.
The molecule shows: BCUTi-1h = 13.64 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.51 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = 0.39 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN), and BCUTse-1h = 3.71 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
No
|
C=CC(=O)OC
|
single_pred_Tox_AMES
| 62
|
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify OC1C=Cc2c(cc3ccc4cccc5ccc2c3c45)C1 using its calculated profile: Molecular weight: 270.33, logP: 4.51, TPSA: 20.23, HBD: 1, Hydrogen bond acceptor: 1, rotatable bonds: 0, Fsp3: 0.10, aromatic rings: 4, heteroatoms: 1, formal charge: 0.
The molecule shows: BCUTi-1h = 13.62 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.37 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = -0.21 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN), and BCUTse-1h = 3.67 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
Yes
|
OC1C=Cc2c(cc3ccc4cccc5ccc2c3c45)C1
|
single_pred_Tox_AMES
| 63
|
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES Cc1ccc(N=Nc2c(O)c(C(=O)O)cc3ccccc23)c(S(=O)(=O)O)c1, assess using features MW: 386.39, logP: 4.21, TPSA: 136.62, HBD: 3, HBA: 6, rotatable bonds: 4, Fsp3: 0.06, aromatic rings: 3, heteroatoms: 9, formal charge: 0.
Consider aswell the mordred features: BCUTi-1h 14.74 (first highest Burden matrix eigenvalue weighted by ionization potential); BCUTse-1l 2.40 (Burden min eig., Sanderson EN); ATSC2pe 3.38 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN); BCUTse-1h 3.78 (Burden max eig., Sanderson EN).
|
No
|
Cc1ccc(N=Nc2c(O)c(C(=O)O)cc3ccccc23)c(S(=O)(=O)O)c1
|
single_pred_Tox_AMES
| 64
|
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify CCCCN(COC(C)=O)N=O using its calculated profile: Molecular weight: 174.20, logP: 1.29, TPSA: 58.97, HBD: 0, Hydrogen bond acceptor: 4, rotatable bonds: 6, Fsp3: 0.86, aromatic rings: 0, heteroatoms: 5, formal charge: 0.
The molecule shows: BCUTi-1h = 14.66 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.58 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = 1.53 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN), and BCUTse-1h = 3.74 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
Yes
|
CCCCN(COC(C)=O)N=O
|
single_pred_Tox_AMES
| 65
|
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: Nc1c(O)cc(Cc2cc(Cl)c(N)c(OS(=O)(=O)O)c2)cc1Cl, consider physicochemical properties (Molecular weight: 379.22, logP: 2.64, Topological polar surface area: 135.87, HBD: 4, HBA: 6, rotatable bonds: 4, Fsp3: 0.08, aromatic rings: 2, heteroatoms: 10, formal charge: 0).
Consider the following descriptor values: BCUTi-1h (first highest Burden matrix eigenvalue weighted by ionization potential) = 14.54, BCUTse-1l (first lowest Burden eigenvalue weighted by Sanderson electronegativity) = 2.43, ATSC2pe (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN) = 4.67, and BCUTse-1h (first highest Burden eigenvalue weighted by Sanderson EN) = 3.79.
|
No
|
Nc1c(O)cc(Cc2cc(Cl)c(N)c(OS(=O)(=O)O)c2)cc1Cl
|
single_pred_Tox_AMES
| 66
|
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: C1CSCCO1, consider physicochemical properties (Molecular weight: 104.17, logP: 0.75, Topological polar surface area: 9.23, HBD: 0, HBA: 2, rotatable bonds: 0, Fsp3: 1.00, aromatic rings: 0, heteroatoms: 2, formal charge: 0).
Consider the following descriptor values: BCUTi-1h (first highest Burden matrix eigenvalue weighted by ionization potential) = 13.63, BCUTse-1l (first lowest Burden eigenvalue weighted by Sanderson electronegativity) = 2.61, ATSC2pe (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN) = -0.72, and BCUTse-1h (first highest Burden eigenvalue weighted by Sanderson EN) = 3.68.
|
No
|
C1CSCCO1
|
single_pred_Tox_AMES
| 67
|
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES Cc1ccccc1N, assess using features MW: 107.16, logP: 1.58, TPSA: 26.02, HBD: 1, HBA: 1, rotatable bonds: 0, Fsp3: 0.14, aromatic rings: 1, heteroatoms: 1, formal charge: 0.
Consider aswell the mordred features: BCUTi-1h 14.54 (first highest Burden matrix eigenvalue weighted by ionization potential); BCUTse-1l 2.44 (Burden min eig., Sanderson EN); ATSC2pe 0.15 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN); BCUTse-1h 3.23 (Burden max eig., Sanderson EN).
|
Yes
|
Cc1ccccc1N
|
single_pred_Tox_AMES
| 68
|
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound O=C1c2ccccc2-c2ccccc21 with descriptors MW: 180.21, logP: 2.90, Topological polar surface area: 17.07, Hydrogen bond donor: 0, Hydrogen bond acceptor: 1, rotatable bonds: 0, Fsp3: 0.00, aromatic rings: 2, heteroatoms: 1, formal charge: 0.
The molecule shows: BCUTi-1h = 13.64 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.42 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = -0.04 (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN), and BCUTse-1h = 3.70 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
No
|
O=C1c2ccccc2-c2ccccc21
|
single_pred_Tox_AMES
| 69
|
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay.Given the SMILES: CS(=O)(=O)Nc1ccc(Nc2c3ccc(N=[N+]=[N-])cc3nc3ccc(N=[N+]=[N-])cc23)cc1, consider physicochemical properties such as the molecular weight: 445.47, logP: 6.39, TPSA: 168.61, HBD: 2, HBA: 6, RotBonds: 6, Fsp3: 0.05, AromRings: 4, Heteroatoms: 12, FormalCharge: 0
Take into consideration that the molecule exhibits a BCUTi-1h (first highest eigenvalue of Burden matrix weighted by ionization potential) value of 14.83, a BCUTse-1l (first lowest eigenvalue of Burden matrix weighted by sanderson electronegativity) value of 2.40, a ATSC2pe (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN) value of 2.40, a BCUTse-1h (first highest eigenvalue of Burden matrix weighted by sanderson EN) value of 3.77
There is 1 structural alert: (1) [NX1]~[NX2]~[NX2,NX1]: mechanism — Can generate highly reactive nitrenes or diazonium-like intermediates that attack DNA.; effect — Ames-positive tendency (context-dependent).
|
No
|
CS(=O)(=O)Nc1ccc(Nc2c3ccc(N=[N+]=[N-])cc3nc3ccc(N=[N+]=[N-])cc23)cc1
|
single_pred_Tox_AMES
| 70
|
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: C/C=C(\Cl)C1=CC(=O)C23CC2C(C)(C)OC3(O)C1=O, consider physicochemical properties (Molecular weight: 282.72, logP: 1.71, Topological polar surface area: 63.60, HBD: 1, HBA: 4, rotatable bonds: 1, Fsp3: 0.57, aromatic rings: 0, heteroatoms: 5, formal charge: 0).
Consider the following descriptor values: BCUTi-1h (first highest Burden matrix eigenvalue weighted by ionization potential) = 13.64, BCUTse-1l (first lowest Burden eigenvalue weighted by Sanderson electronegativity) = 2.45, ATSC2pe (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN) = 2.03, and BCUTse-1h (first highest Burden eigenvalue weighted by Sanderson EN) = 3.70.
|
Yes
|
C/C=C(\Cl)C1=CC(=O)C23CC2C(C)(C)OC3(O)C1=O
|
single_pred_Tox_AMES
| 71
|
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify Nc1ccccc1SCCSc1ccccc1N using its calculated profile: Molecular weight: 276.43, logP: 3.74, TPSA: 52.04, HBD: 2, Hydrogen bond acceptor: 4, rotatable bonds: 5, Fsp3: 0.14, aromatic rings: 2, heteroatoms: 4, formal charge: 0.
The molecule shows: BCUTi-1h = 14.54 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.44 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = 0.07 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN), and BCUTse-1h = 3.23 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
Yes
|
Nc1ccccc1SCCSc1ccccc1N
|
single_pred_Tox_AMES
| 72
|
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES O=C(NO)c1ccccc1O, assess using features MW: 153.14, logP: 0.51, TPSA: 69.56, HBD: 3, HBA: 3, rotatable bonds: 1, Fsp3: 0.00, aromatic rings: 1, heteroatoms: 4, formal charge: 0.
Consider aswell the mordred features: BCUTi-1h 14.55 (first highest Burden matrix eigenvalue weighted by ionization potential); BCUTse-1l 2.44 (Burden min eig., Sanderson EN); ATSC2pe -0.11 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN); BCUTse-1h 3.70 (Burden max eig., Sanderson EN).
|
Yes
|
O=C(NO)c1ccccc1O
|
single_pred_Tox_AMES
| 73
|
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: Nc1c(O)cccc1[N+](=O)[O-], consider physicochemical properties (Molecular weight: 154.12, logP: 0.88, Topological polar surface area: 89.39, HBD: 2, HBA: 4, rotatable bonds: 1, Fsp3: 0.00, aromatic rings: 1, heteroatoms: 5, formal charge: 0).
Consider the following descriptor values: BCUTi-1h (first highest Burden matrix eigenvalue weighted by ionization potential) = 14.59, BCUTse-1l (first lowest Burden eigenvalue weighted by Sanderson electronegativity) = 2.44, ATSC2pe (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN) = 0.81, and BCUTse-1h (first highest Burden eigenvalue weighted by Sanderson EN) = 3.76.
|
No
|
Nc1c(O)cccc1[N+](=O)[O-]
|
single_pred_Tox_AMES
| 74
|
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: CC(C)(C)c1ccc(/C=C/c2ccc(N)cc2)cc1, consider physicochemical properties (Molecular weight: 251.37, logP: 4.74, Topological polar surface area: 26.02, HBD: 1, HBA: 1, rotatable bonds: 2, Fsp3: 0.22, aromatic rings: 2, heteroatoms: 1, formal charge: 0).
Consider the following descriptor values: BCUTi-1h (first highest Burden matrix eigenvalue weighted by ionization potential) = 14.54, BCUTse-1l (first lowest Burden eigenvalue weighted by Sanderson electronegativity) = 2.42, ATSC2pe (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN) = 0.36, and BCUTse-1h (first highest Burden eigenvalue weighted by Sanderson EN) = 3.23.
|
No
|
CC(C)(C)c1ccc(/C=C/c2ccc(N)cc2)cc1
|
single_pred_Tox_AMES
| 75
|
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES O=C(O)C[C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O, assess using features MW: 234.16, logP: -0.66, TPSA: 149.20, HBD: 4, HBA: 4, rotatable bonds: 7, Fsp3: 0.50, aromatic rings: 0, heteroatoms: 8, formal charge: 0.
Consider aswell the mordred features: BCUTi-1h 13.65 (first highest Burden matrix eigenvalue weighted by ionization potential); BCUTse-1l 2.53 (Burden min eig., Sanderson EN); ATSC2pe 3.28 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN); BCUTse-1h 3.72 (Burden max eig., Sanderson EN).
|
Yes
|
O=C(O)C[C@H](C(=O)O)[C@@H](CC(=O)O)C(=O)O
|
single_pred_Tox_AMES
| 76
|
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify c1cc2c3c(cccc3c1)CC2 using its calculated profile: Molecular weight: 154.21, logP: 2.94, TPSA: 0.00, HBD: 0, Hydrogen bond acceptor: 0, rotatable bonds: 0, Fsp3: 0.17, aromatic rings: 2, heteroatoms: 0, formal charge: 0.
The molecule shows: BCUTi-1h = 11.62 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.40 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = -0.03 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN), and BCUTse-1h = 3.11 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
No
|
c1cc2c3c(cccc3c1)CC2
|
single_pred_Tox_AMES
| 77
|
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound CN(C)CCCNc1c2ccccc2nc2c(N(CCO)CCO)ccc([N+](=O)[O-])c12 with descriptors MW: 427.51, logP: 2.45, Topological polar surface area: 115.00, Hydrogen bond donor: 3, Hydrogen bond acceptor: 8, rotatable bonds: 11, Fsp3: 0.41, aromatic rings: 3, heteroatoms: 9, formal charge: 0.
The molecule shows: BCUTi-1h = 14.59 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.40 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = -1.02 (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN), and BCUTse-1h = 3.76 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
Yes
|
CN(C)CCCNc1c2ccccc2nc2c(N(CCO)CCO)ccc([N+](=O)[O-])c12
|
single_pred_Tox_AMES
| 78
|
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound CCCCOc1ccc(N=O)cc1 with descriptors MW: 179.22, logP: 3.26, Topological polar surface area: 38.66, Hydrogen bond donor: 0, Hydrogen bond acceptor: 3, rotatable bonds: 5, Fsp3: 0.40, aromatic rings: 1, heteroatoms: 3, formal charge: 0.
The molecule shows: BCUTi-1h = 14.58 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.44 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = -0.07 (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN), and BCUTse-1h = 3.74 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
Yes
|
CCCCOc1ccc(N=O)cc1
|
single_pred_Tox_AMES
| 79
|
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES Cc1cc(S(=O)(=O)O)c(N)cc1Cl, assess using features MW: 221.66, logP: 1.48, TPSA: 80.39, HBD: 2, HBA: 3, rotatable bonds: 1, Fsp3: 0.14, aromatic rings: 1, heteroatoms: 6, formal charge: 0.
Consider aswell the mordred features: BCUTi-1h 14.54 (first highest Burden matrix eigenvalue weighted by ionization potential); BCUTse-1l 2.43 (Burden min eig., Sanderson EN); ATSC2pe 2.74 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN); BCUTse-1h 3.78 (Burden max eig., Sanderson EN).
|
Yes
|
Cc1cc(S(=O)(=O)O)c(N)cc1Cl
|
single_pred_Tox_AMES
| 80
|
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound COC(=O)C1=CCCN(C)C1 with descriptors MW: 155.20, logP: 0.42, Topological polar surface area: 29.54, Hydrogen bond donor: 0, Hydrogen bond acceptor: 3, rotatable bonds: 1, Fsp3: 0.62, aromatic rings: 0, heteroatoms: 3, formal charge: 0.
The molecule shows: BCUTi-1h = 14.54 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.48 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = -0.11 (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN), and BCUTse-1h = 3.71 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
Yes
|
COC(=O)C1=CCCN(C)C1
|
single_pred_Tox_AMES
| 81
|
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: CNC(=O)ON, consider physicochemical properties (Molecular weight: 90.08, logP: -0.78, Topological polar surface area: 64.35, HBD: 2, HBA: 3, rotatable bonds: 0, Fsp3: 0.50, aromatic rings: 0, heteroatoms: 4, formal charge: 0).
Consider the following descriptor values: BCUTi-1h (first highest Burden matrix eigenvalue weighted by ionization potential) = 14.55, BCUTse-1l (first lowest Burden eigenvalue weighted by Sanderson electronegativity) = 2.67, ATSC2pe (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN) = 0.90, and BCUTse-1h (first highest Burden eigenvalue weighted by Sanderson EN) = 3.72.
|
Yes
|
CNC(=O)ON
|
single_pred_Tox_AMES
| 82
|
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify C=CC(=O)O using its calculated profile: Molecular weight: 72.06, logP: 0.26, TPSA: 37.30, HBD: 1, Hydrogen bond acceptor: 1, rotatable bonds: 1, Fsp3: 0.00, aromatic rings: 0, heteroatoms: 2, formal charge: 0.
The molecule shows: BCUTi-1h = 13.64 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.51 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = 0.89 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN), and BCUTse-1h = 3.71 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
No
|
C=CC(=O)O
|
single_pred_Tox_AMES
| 83
|
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: O=C(O)CC(=O)O, consider physicochemical properties (Molecular weight: 104.06, logP: -0.45, Topological polar surface area: 74.60, HBD: 2, HBA: 2, rotatable bonds: 2, Fsp3: 0.33, aromatic rings: 0, heteroatoms: 4, formal charge: 0).
Consider the following descriptor values: BCUTi-1h (first highest Burden matrix eigenvalue weighted by ionization potential) = 13.64, BCUTse-1l (first lowest Burden eigenvalue weighted by Sanderson electronegativity) = 2.58, ATSC2pe (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN) = 1.40, and BCUTse-1h (first highest Burden eigenvalue weighted by Sanderson EN) = 3.72.
|
No
|
O=C(O)CC(=O)O
|
single_pred_Tox_AMES
| 84
|
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES CCCCC=O, assess using features MW: 86.13, logP: 1.38, TPSA: 17.07, HBD: 0, HBA: 1, rotatable bonds: 3, Fsp3: 0.80, aromatic rings: 0, heteroatoms: 1, formal charge: 0.
Consider aswell the mordred features: BCUTi-1h 13.64 (first highest Burden matrix eigenvalue weighted by ionization potential); BCUTse-1l 2.57 (Burden min eig., Sanderson EN); ATSC2pe -0.22 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN); BCUTse-1h 3.70 (Burden max eig., Sanderson EN).
|
No
|
CCCCC=O
|
single_pred_Tox_AMES
| 85
|
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: O=Nc1ccccc1-c1ccccc1, consider physicochemical properties (Molecular weight: 183.21, logP: 3.75, Topological polar surface area: 29.43, HBD: 0, HBA: 2, rotatable bonds: 2, Fsp3: 0.00, aromatic rings: 2, heteroatoms: 2, formal charge: 0).
Consider the following descriptor values: BCUTi-1h (first highest Burden matrix eigenvalue weighted by ionization potential) = 14.58, BCUTse-1l (first lowest Burden eigenvalue weighted by Sanderson electronegativity) = 2.42, ATSC2pe (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN) = -0.12, and BCUTse-1h (first highest Burden eigenvalue weighted by Sanderson EN) = 3.74.
|
Yes
|
O=Nc1ccccc1-c1ccccc1
|
single_pred_Tox_AMES
| 86
|
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: CSC(C)(C)C(=O)NC(CS)C(=O)O, consider physicochemical properties (Molecular weight: 237.35, logP: 0.63, Topological polar surface area: 66.40, HBD: 3, HBA: 4, rotatable bonds: 5, Fsp3: 0.75, aromatic rings: 0, heteroatoms: 6, formal charge: 0).
Consider the following descriptor values: BCUTi-1h (first highest Burden matrix eigenvalue weighted by ionization potential) = 14.54, BCUTse-1l (first lowest Burden eigenvalue weighted by Sanderson electronegativity) = 2.54, ATSC2pe (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN) = 2.05, and BCUTse-1h (first highest Burden eigenvalue weighted by Sanderson EN) = 3.71.
|
No
|
CSC(C)(C)C(=O)NC(CS)C(=O)O
|
single_pred_Tox_AMES
| 87
|
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: C[n+]1ccc(-c2cc[n+](C)cc2)cc1, consider physicochemical properties (Molecular weight: 186.26, logP: 1.00, Topological polar surface area: 7.76, HBD: 0, HBA: 0, rotatable bonds: 1, Fsp3: 0.17, aromatic rings: 2, heteroatoms: 2, formal charge: 2).
Consider the following descriptor values: BCUTi-1h (first highest Burden matrix eigenvalue weighted by ionization potential) = 14.55, BCUTse-1l (first lowest Burden eigenvalue weighted by Sanderson electronegativity) = 2.44, ATSC2pe (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN) = -0.74, and BCUTse-1h (first highest Burden eigenvalue weighted by Sanderson EN) = 3.31.
|
No
|
C[n+]1ccc(-c2cc[n+](C)cc2)cc1
|
single_pred_Tox_AMES
| 88
|
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O, assess using features MW: 217.20, logP: 1.15, TPSA: 97.51, HBD: 1, HBA: 4, rotatable bonds: 2, Fsp3: 0.14, aromatic rings: 1, heteroatoms: 7, formal charge: 0.
Consider aswell the mordred features: BCUTi-1h 14.59 (first highest Burden matrix eigenvalue weighted by ionization potential); BCUTse-1l 2.43 (Burden min eig., Sanderson EN); ATSC2pe 3.17 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN); BCUTse-1h 3.78 (Burden max eig., Sanderson EN).
|
No
|
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O
|
single_pred_Tox_AMES
| 89
|
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify O=[N+]([O-])c1cccc(S(=O)(=O)O)c1 using its calculated profile: Molecular weight: 203.17, logP: 0.84, TPSA: 97.51, HBD: 1, Hydrogen bond acceptor: 4, rotatable bonds: 2, Fsp3: 0.00, aromatic rings: 1, heteroatoms: 7, formal charge: 0.
The molecule shows: BCUTi-1h = 14.59 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.44 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = 2.36 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN), and BCUTse-1h = 3.78 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
No
|
O=[N+]([O-])c1cccc(S(=O)(=O)O)c1
|
single_pred_Tox_AMES
| 90
|
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify COc1ccc(O)c(C(C)(C)C)c1 using its calculated profile: Molecular weight: 180.25, logP: 2.70, TPSA: 29.46, HBD: 1, Hydrogen bond acceptor: 2, rotatable bonds: 1, Fsp3: 0.45, aromatic rings: 1, heteroatoms: 2, formal charge: 0.
The molecule shows: BCUTi-1h = 13.63 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.43 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = 0.24 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN), and BCUTse-1h = 3.68 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
No
|
COc1ccc(O)c(C(C)(C)C)c1
|
single_pred_Tox_AMES
| 91
|
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCl using its calculated profile: Molecular weight: 240.60, logP: 1.39, TPSA: 80.52, HBD: 0, Hydrogen bond acceptor: 4, rotatable bonds: 2, Fsp3: 0.11, aromatic rings: 1, heteroatoms: 7, formal charge: 0.
The molecule shows: BCUTi-1h = 14.59 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.43 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = 0.78 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN), and BCUTse-1h = 3.76 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
Yes
|
O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CCl
|
single_pred_Tox_AMES
| 92
|
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES CC(=O)c1cc2c(cc1C)C(C)(C)C(C)CC2(C)C, assess using features MW: 258.40, logP: 4.79, TPSA: 17.07, HBD: 0, HBA: 1, rotatable bonds: 1, Fsp3: 0.61, aromatic rings: 1, heteroatoms: 1, formal charge: 0.
Consider aswell the mordred features: BCUTi-1h 13.64 (first highest Burden matrix eigenvalue weighted by ionization potential); BCUTse-1l 2.42 (Burden min eig., Sanderson EN); ATSC2pe 1.06 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN); BCUTse-1h 3.70 (Burden max eig., Sanderson EN).
|
No
|
CC(=O)c1cc2c(cc1C)C(C)(C)C(C)CC2(C)C
|
single_pred_Tox_AMES
| 93
|
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: OCc1cc2ccc3cccc4ccc(c1)c2c34, consider physicochemical properties (Molecular weight: 232.28, logP: 4.08, Topological polar surface area: 20.23, HBD: 1, HBA: 1, rotatable bonds: 1, Fsp3: 0.06, aromatic rings: 4, heteroatoms: 1, formal charge: 0).
Consider the following descriptor values: BCUTi-1h (first highest Burden matrix eigenvalue weighted by ionization potential) = 13.62, BCUTse-1l (first lowest Burden eigenvalue weighted by Sanderson electronegativity) = 2.37, ATSC2pe (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN) = -0.50, and BCUTse-1h (first highest Burden eigenvalue weighted by Sanderson EN) = 3.67.
|
Yes
|
OCc1cc2ccc3cccc4ccc(c1)c2c34
|
single_pred_Tox_AMES
| 94
|
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: CCCCON(OC(C)=O)C(=O)c1ccc(-c2ccccc2)cc1, consider physicochemical properties (Molecular weight: 327.38, logP: 4.01, Topological polar surface area: 55.84, HBD: 0, HBA: 4, rotatable bonds: 6, Fsp3: 0.26, aromatic rings: 2, heteroatoms: 5, formal charge: 0).
Consider the following descriptor values: BCUTi-1h (first highest Burden matrix eigenvalue weighted by ionization potential) = 14.56, BCUTse-1l (first lowest Burden eigenvalue weighted by Sanderson electronegativity) = 2.42, ATSC2pe (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN) = 2.52, and BCUTse-1h (first highest Burden eigenvalue weighted by Sanderson EN) = 3.72.
|
Yes
|
CCCCON(OC(C)=O)C(=O)c1ccc(-c2ccccc2)cc1
|
single_pred_Tox_AMES
| 95
|
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C, assess using features MW: 298.43, logP: 3.64, TPSA: 37.30, HBD: 1, HBA: 2, rotatable bonds: 0, Fsp3: 0.75, aromatic rings: 0, heteroatoms: 2, formal charge: 0.
Consider aswell the mordred features: BCUTi-1h 13.64 (first highest Burden matrix eigenvalue weighted by ionization potential); BCUTse-1l 2.42 (Burden min eig., Sanderson EN); ATSC2pe 0.57 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN); BCUTse-1h 3.70 (Burden max eig., Sanderson EN).
|
No
|
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@@]21C
|
single_pred_Tox_AMES
| 96
|
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound N#Cc1ccccc1C#N with descriptors MW: 128.13, logP: 1.43, Topological polar surface area: 47.58, Hydrogen bond donor: 0, Hydrogen bond acceptor: 2, rotatable bonds: 0, Fsp3: 0.00, aromatic rings: 1, heteroatoms: 2, formal charge: 0.
The molecule shows: BCUTi-1h = 14.56 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.43 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = -0.04 (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN), and BCUTse-1h = 3.36 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
No
|
N#Cc1ccccc1C#N
|
single_pred_Tox_AMES
| 97
|
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES CC(=O)Nc1cc(N=[N+]([O-])c2ccc(C)c(NC(C)=O)c2)ccc1C, assess using features MW: 340.38, logP: 4.15, TPSA: 96.63, HBD: 2, HBA: 4, rotatable bonds: 4, Fsp3: 0.22, aromatic rings: 2, heteroatoms: 7, formal charge: 0.
Consider aswell the mordred features: BCUTi-1h 14.74 (first highest Burden matrix eigenvalue weighted by ionization potential); BCUTse-1l 2.43 (Burden min eig., Sanderson EN); ATSC2pe 2.70 (centered moreau-broto autocorrelation of lag 2 weighted by pauling EN); BCUTse-1h 3.70 (Burden max eig., Sanderson EN).
|
No
|
CC(=O)Nc1cc(N=[N+]([O-])c2ccc(C)c(NC(C)=O)c2)ccc1C
|
single_pred_Tox_AMES
| 98
|
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(=C(O)OC2CN(C(c3ccccc3)c3ccccc3)C2)C(N)=N1 with descriptors MW: 582.66, logP: 5.53, Topological polar surface area: 140.52, Hydrogen bond donor: 2, Hydrogen bond acceptor: 9, rotatable bonds: 9, Fsp3: 0.27, aromatic rings: 3, heteroatoms: 10, formal charge: 0.
The molecule shows: BCUTi-1h = 14.59 (highest Burden eigenvalue, ionization potential weighted), BCUTse-1l = 2.43 (first lowest Burden eigenvalue weighted by Sanderson electronegativity), ATSC2pe = 2.76 (centered Moreau–Broto autocorrelation, lag 2, weighted by Pauling EN), and BCUTse-1h = 3.76 (first highest eigenvalue of Burden matrix weighted by sanderson EN).
|
No
|
CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(=C(O)OC2CN(C(c3ccccc3)c3ccccc3)C2)C(N)=N1
|
single_pred_Tox_AMES
| 99
|
End of preview. Expand
in Data Studio
README.md exists but content is empty.
- Downloads last month
- 35