Table 3.
Calculated ADME, pharmacokinetic parameters, and drug-likeness parameters for the docked compounds.
| Pharmacokinetic parameters | Drug-likeness parameters (number of violations) | ||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| GI absorption | BBB permeant | P-gp substrate | Cyp P450 inhibitors | Skin permeation (log Kp) | Lipinski | Ghose | Veber | Egan | Muegge | Bioavailability score | |||||
| Cyp 1A2 | Cyp 2C19 | Cyp 2C9 | Cyp 2D6 | Cyp 3A4 | |||||||||||
| Quinine | High | Yes | No | No | No | No | Yes | No | -6.23 cm/s | Yes (0) | Yes | Yes | Yes | Yes | 0.55 |
| Dihydroxycoumarin | High | No | No | No | No | No | No | No | -7.44 cm/s | Yes (0) | Yes | Yes | Yes | Yes | 0.55 |
| Scopoletin | High | Yes | No | Yes | No | No | No | No | -6.39 cm/s | Yes (0) | Yes | Yes | Yes | No (1) | 0.55 |
| Silibinin | Low | No | No | No | No | No | No | Yes | -7.89 cm/s | Yes (0) | No (1) | No (1) | No (1) | No (1) | 0.55 |