Table 4.
ADMET results of the top-ranking ligands.
| Property | Model Name | ZINC000005605139 | ZINC000006094731 | ZINC000012161475 | ZINC000014751834 | ZINC000014882040 | Unit |
|---|---|---|---|---|---|---|---|
| Absorption | Water solubility | -3.533 | -2.891 | -5.178 | -4.127 | -4.263 | Numeric (log mol/L) |
| Absorption | Caco2 permeability | 0.492 | 1.237 | 0.846 | 1.307 | 1.159 | Numeric (log Papp in 10−6 cm/s) |
| Absorption | Intestinal absorption (human) | 72.698 | 39.7 | 95.097 | 87.731 | 90.718 | Numeric (% Absorbed) |
| Distribution | BBB permeability | -1.118 | -1.353 | -0.979 | -0.69 | -0.638 | Numeric (log BB) |
| Distribution | CNS permeability | -3.219 | -3.176 | -2.419 | -2.453 | -2.471 | Numeric (log PS) |
| Metabolism | CYP1A2 inhibitor | No | No | No | No | No | Categorical (Yes/No) |
| Metabolism | CYP2C19 inhibitior | No | No | Yes | Yes | Yes | Categorical (Yes/No) |
| Metabolism | CYP2C9 inhibitior | No | No | Yes | Yes | Yes | Categorical (Yes/No) |
| Metabolism | CYP2D6 inhibitior | No | No | No | No | No | Categorical (Yes/No) |
| Metabolism | CYP3A4 inhibitior | No | No | Yes | Yes | Yes | Categorical (Yes/No) |
| Toxicity | AMES toxicity | No | No | No | No | No | Categorical (Yes/No) |
| Toxicity | Hepatotoxicity | Yes | No | Yes | Yes | Yes | Categorical (Yes/No) |