Table 3.
Pharmacokinetic properties of top-scoring ligands.
| Property | Model Name | Predicted Value | Unit | |||
|---|---|---|---|---|---|---|
| ZINC1883067 | ZINC4076131 | ZINC3875469 | ||||
| Absorption | Water solubility | −3.67 | −5.213 | −4.624 | log mol/L | |
| Caco2 permeability | −0.275 | 1.432 | 1.569 | log Papp in 10–6 cm/s | ||
| Intestinal absorption (human) | 81.583 | 97.413 | 96.726 | % Absorbed | ||
| Skin Permeability | −2.786 | −2.629 | −2.985 | log Kp | ||
| Distribution | VDss (human) | −0.44 | 0.315 | 0.397 | log L/kg | |
| Fraction unbound (human) | 0.173 | 0.118 | 0.105 | Fu | ||
| BBB permeability | −1.036 | 0.099 | 0.2 | log BB | ||
| CNS permeability | −2.744 | −1.483 | −2.42 | log PS | ||
| Metabolism | CYP2D6 substrate | No | No | No | Yes/No | |
| CYP3A4 substrate | No | Yes | Yes | |||
| inhibitor | CYP1A2 | Yes | Yes | No | ||
| CYP2C19 | No | Yes | No | |||
| CYP2C9 | No | Yes | No | |||
| CYP2D6 | No | No | No | |||
| CYP3A4 | No | No | No | |||
| Excretion | Total Clearance | 0.587 | 0.742 | 0.636 | log mL/min/kg | |
| Renal OCT2 substrate | No | No | Yes | Yes/No | ||
| Toxicity | AMES toxicity | Yes | No | No | ||
| Max. tolerated dose (human) | −0.58 | 0.547 | −0.423 | log mg/kg/day | ||
| hERG I inhibitor | No | No | No | Yes/No | ||
| Oral Rat Acute Toxicity (LD50) | 2.321 | 2.347 | 1.837 | mol/kg | ||
| Oral Rat Chronic Toxicity (LOAEL) | 1.35 | 1.913 | 1.708 | log mg/kg_bw/day | ||
| Hepatotoxicity | No | No | No | Yes/No | ||
| Skin Sensitisation | Yes | No | No | |||
| T. pyriformis toxicity | 0.804 | 0.569 | 1.054 | (log μg/L) | ||
| Minnow toxicity | 0.644 | −2.307 | 0.712 | |||
| Druglikeness | Lipinski | Yes | Yes | Yes | (Yes/No) | |