Table 7.
ADMET properties of screened antiviral compounds
| Property | Model name | Predicted values | Unit | |||||||
|---|---|---|---|---|---|---|---|---|---|---|
| GRL0617 | X77 | Cytonic acid A | Cytonic acid B | Aspergilline E | 4-Dehydroxyaltersolanol A | Asperphenalenone D | Asperphenalenone A | |||
| Absorption | Water solubility | − 4.678 | − 2.878 | − 2.902 | − 2.914 | − 2.639 | − 2.009 | − 3.495 | − 3.746 | Numeric (log mol/L) |
| Absorption | CaCO2 permeability | 1.302 | 1.29 | − 1.108 | − 1.17 | 0.697 | 0.633 | − 0.093 | − 0.172 | Numeric (log Papp in 10–6 cm/s) |
| Absorption | Intestinal absorption (human) | 92.815 | 89.686 | 46.99 | 62.692 | 56.317 | 67.204 | 76.573 | 79.961 | Numeric (% absorbed) |
| Absorption | Skin permeability | − 2.785 | − 2.735 | − 2.735 | − 2.735 | − 2.735 | − 2.848 | − 2.735 | − 2.735 | Numeric (log Kp) |
| Absorption | P-glycoprotein substrate | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Yes | Categorical (yes/no) |
| Absorption | P-glycoprotein I inhibitor | No | Yes | No | No | Yes | No | Yes | Yes | Categorical (yes/no) |
| Absorption | P-glycoprotein II inhibitor | Yes | Yes | No | No | No | No | Yes | Yes | Categorical (yes/no) |
| Distribution | VDss (human) | 0.086 | 0.656 | − 1.267 | − 1.707 | 0.431 | − 0.006 | 0.454 | − 0.357 | Numeric (log L/kg) |
| Distribution | Fraction unbound (human) | 0 | 0.262 | 0.08 | 0.006 | 0.373 | 0.413 | 0.056 | 0.013 | Numeric (Fu) |
| Distribution | BBB permeability | 0.055 | − 0.899 | − 1.896 | − 1.782 | − 0.969 | − 0.844 | − 1.67 | − 1.404 | Numeric (log BB) |
| Distribution | CNS permeability | − 1.604 | − 2.31 | − 3.143 | − 3.183 | − 3.826 | − 3.494 | − 3.054 | − 2.722 | Numeric (log PS) |
| Metabolism | CYP2D6 substrate | No | No | No | No | No | No | No | No | Categorical (yes/no) |
| Metabolism | CYP3A4 substrate | Yes | No | No | No | No | No | Yes | Yes | Categorical (yes/no) |
| Metabolism | CYP1A2 inhibitor | Yes | No | No | No | No | No | No | No | Categorical (yes/no) |
| Metabolism | CYP2C19 inhibitor | Yes | No | No | No | No | No | No | No | Categorical (yes/no) |
| Metabolism | CYP2C9 inhibitor | Yes | No | No | No | No | No | No | No | Categorical (yes/no) |
| Metabolism | CYP2D6 inhibitor | No | No | No | No | No | No | No | No | Categorical (yes/no) |
| Metabolism | CYP3A4 inhibitor | Yes | Yes | No | No | No | No | Yes | Yes | Categorical (yes/no) |
| Excretion | Total clearance | 0.221 | 0.671 | 0.268 | 0.183 | 0.143 | 0.453 | − 0.035 | 0.071 | Numeric (log ml/min/kg) |
| Excretion | Renal OCT2 substrate | No | Yes | No | No | No | No | No | No | Categorical (yes/no) |
| Toxicity | AMES toxicity | Yes | Yes | No | No | No | No | No | No | Categorical (yes/no) |
| Toxicity | Max. tolerated dose (human) | − 0.043 | 0.601 | 0.44 | 0.467 | − 0.645 | − 0.078 | 0.229 | 0.191 | Numeric (log mg/kg/day) |
| Toxicity | hERG I inhibitor | No | No | No | No | No | No | No | No | Categorical (yes/no) |
| Toxicity | hERG II inhibitor | Yes | Yes | No | No | No | No | Yes | Yes | Categorical (yes/no) |
| Toxicity | Oral rat acute toxicity (LD50) | 2.472 | 2.396 | 2.499 | 2.444 | 2.302 | 1.923 | 2.253 | 2.042 | Numeric (mol/kg) |
| Toxicity | Oral rat chronic toxicity (LOAEL) | 0.462 | 1.528 | 2.897 | 2.891 | 3.695 | 2.734 | 1.602 | 2.462 | Numeric (log mg/kg_bw/day) |
| Toxicity | Hepatotoxicity | No | Yes | No | No | No | No | No | No | Categorical (yes/no) |
| Toxicity | Skin sensitisation | No | No | No | No | No | No | No | No | Categorical (yes/no) |
| Toxicity | T. pyriformis toxicity | 0.529 | 0.285 | 0.285 | 0.285 | 0.285 | 0.287 | 0.285 | 0.286 | Numeric (log ug/L) |
| Toxicity | Minnow toxicity | 1.936 | 2.563 | 1.089 | 0.011 | 4.392 | 4.044 | − 2.806 | − 4.272 | Numeric (log mM) |