Table 3.
The top five most significant chemical structure features for each toxicity endpoint.
|
In vivo toxicity |
p value | Feature Name | Feature Structure |
|---|---|---|---|
| behavioral | 6.94E-07 | bond:CC(=O)C_ketone_alkane_cyclic |
|
| 3.95E-06 | bond:CC(=O)C_ketone_alkene_cyclic_2-en-1-one_generic |
|
|
| 4.20E-06 | bond:CC(=O)C_ketone_aliphatic_generic |
|
|
| 1.16E-05 | ring:aromatic_benzene |
|
|
| 1.65E-05 | bond:CC(=O)C_ketone_alkene_generic |
|
|
| blood | 7.12E-04 | group:ligand_path_4_bidentate_aminoethanol |
|
| 7.35E-04 | chain:alkeneCyclic_ethene_generic |
|
|
| 8.00E-04 | group:ligand_path_5-7_bidentate |
|
|
| 1.21E-03 | bond:CN_amine_pri-NH2_aromatic |
|
|
| 1.50E-03 | bond:CN_amine_pri-NH2_generic |
|
|
| brain and coverings | 5.10E-03 | ring:hetero_[6]_N_diazine_(1_3-)_generic |
|
| 5.77E-03 | bond:C=N_carboxamidine_generic |
|
|
| 2.19E-02 | ring:hetero_[6]_Z_1_3- |
|
|
| 2.61E-02 | group:nucleobase_cytosine |
|
|
| 4.14E-02 | ring:hetero_[5]_N_pyrrole_generic |
|
|
| cardiac | 5.76E-05 | bond:CN_amine_aliphatic_generic |
|
| 4.65E-04 | group:ligand_path_4_bidentate_aminoethanol |
|
|
| 1.30E-03 | bond:CN_amine_ter-N_aliphatic |
|
|
| 1.30E-03 | bond:CN_amine_ter-N_generic |
|
|
| 1.57E-03 | ring:hetero_[7]_generic_1-Z |
|
|
| endocrine | 6.53E-04 | bond:S(=O)N_sulfonamide |
|
| 8.29E-04 | bond:S(=O)N_sulfonylamide |
|
|
| 1.04E-03 | bond:S~N_generic |
|
|
| 2.35E-03 | ring:hetero_[5_6]_O_benzofuran |
|
|
| 5.17E-03 | bond:CX_halide_aromatic-X_ether_aromatic_(Ph-O-Ph) |
|
|
| gastrointestinal | 6.23E-04 | ring:hetero_[6]_Z_1_3_5- |
|
| 7.34E-04 | bond:CC(=O)C_ketone_alkene_generic |
|
|
| 1.44E-03 | bond:CC(=O)C_ketone_alkane_cyclic |
|
|
| 1.91E-03 | bond:C(=O)O_carboxylicEster_alkyl |
|
|
| 2.75E-03 | bond:C(=O)O_carboxylicEster_acyclic |
|
|
| kidney ureter and bladder | 1.20E-04 | ring:hetero_[6_6]_Z_generic |
|
| 7.01E-03 | bond:C(=O)O_carboxylicAcid_alkyl |
|
|
| 9.79E-03 | bond:C(=O)O_carboxylicAcid_generic |
|
|
| 1.95E-02 | bond:metal_metalloid_oxy |
|
|
| 4.25E-02 | atom:element_metal_metalloid |
|
|
| liver | 1.97E-03 | ring:hetero_[5]_S_thiophene |
|
| 3.02E-03 | ring:hetero_[5]_Z_1_3-Z |
|
|
| 3.33E-03 | bond:NN_hydrazine_acyclic_(connect_no Z) |
|
|
| 3.33E-03 | bond:S=O_sulfoxide |
|
|
| 4.65E-03 | chain:aromaticAlkane_Ar-C_ortho |
|
|
| lungs thorax or respiration | 1.72E-03 | ring:hetero_[6]_Z_generic |
|
| 2.51E-03 | bond:CN_amine_alicyclic_generic |
|
|
| 3.00E-03 | ring:hetero_[4]_Z_generic |
|
|
| 3.12E-03 | chain:aromaticAlkene_Ph-C2 |
|
|
| 5.16E-03 | ring:hetero_[4]_N_azetidine |
|
|
| musculoskeletal | 5.57E-03 | bond:COH_alcohol_allyl |
|
| 8.66E-03 | chain:alkeneLinear_diene_1_3-butene |
|
|
| 1.23E-02 | bond:C(=O)N_carboxamide_(NH2) |
|
|
| 1.41E-02 | bond:C(=O)O_carboxylicAcid_alkenyl |
|
|
| 2.07E-02 | bond:CC(=O)C_ketone_alkene_generic |
|
|
| 2.22E-04 | bond:P~S_generic |
|
|
| 1.19E-03 | bond:P=O_phosphorus_oxo |
|
|
| peripheral nerve and sensation | 2.53E-03 | bond:P=O_phosphate) |
|
| 5.13E-03 | bond:NN_hydrazine_acyclic_(connect_no Z) |
|
|
| 1.46E-02 | ring:hetero_[6]_N_pyridine |
|
|
| sense organs and special senses | 1.27E-03 | chain:alkeneLinear_monoene_ehtylene_terminal |
|
| 6.10E-03 | bond:CN_amine_aromatic_generic |
|
|
| 1.05E-02 | bond:CN_amine_ter-N_aromatic_aliphatic |
|
|
| 1.41E-02 | ring:hetero_[6]_Z_generic |
|
|
| 1.53E-02 | bond:CX_halide_alkyl-Cl_trichloro_(1_1_1-) |
|
|
| skin and appendages skin | 9.21E-04 | bond:C(=O)O_carboxylicAcid_generic |
|
| 2.01E-03 | bond:CC(=O)C_ketone_aromatic_aliphatic |
|
|
| 6.08E-03 | ring:aromatic_phenyl |
|
|
| 9.03E-03 | ring:hetero_[6]_N_diazine_(1_3-)_generic |
|
|
| 9.35E-03 | group:carbohydrate_pentofuranose_2-deoxy |
|
|
| vascular | 1.14E-03 | ring:aromatic_benzene |
|
| 3.89E-03 | chain:alkeneCyclic_diene_cyclohexene |
|
|
| 7.51E-03 | bond:CN_amine_aromatic_generic |
|
|
| 1.53E-02 | bond:CN_amine_sec-NH_aromatic |
|
|
| 1.79E-02 | bond:CX_halide_aromatic-X_generic |
|