Table 3.
Parameters | Compound names | ||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Native Ligand | Apigenin | Betulin | Ferulic acid | Genkwanin | Isovitexin | p-coumaric acid | Protocatechuic acid | Saponarin | Swertiamarin | Syringic acid | Vanillic acid | Verticilliside | |
Pharmacokinetics | |||||||||||||
GI absorption | Low | High | Low | High | High | Low | High | High | Low | Low | High | High | Low |
BBB permeation | No | No | No | Yes | No | No | Yes | No | No | No | No | No | No |
P-gp substrate | No | No | No | No | No | No | No | No | Yes | No | No | No | No |
CYP1A2 inhibitor | Yes | Yes | No | No | Yes | No | No | No | No | No | No | No | No |
CYP2C19 inhibitor | Yes | No | No | No | No | No | No | No | No | No | No | No | No |
CYP2C9 inhibitor | Yes | No | No | No | Yes | No | No | No | No | No | No | No | No |
CYP2D6 inhibitor | Yes | Yes | No | No | Yes | No | No | No | No | No | No | No | No |
CYP3A4 inhibitor | Yes | Yes | No | No | Yes | No | No | Yes | No | No | No | No | No |
Log Kp (skin permeation, cm/s) | − 6.59 | − 5.80 | − 3.12 | − 6.41 | − 5.66 | − 8.79 | − 6.26 | − 6.42 | − 11.06 | − 10.00 | − 6.77 | − 6.31 | − 9.40 |
Drug-likeness | |||||||||||||
Ghose | Yes | Yes | No | Yes | Yes | Yes | Yes | No | No | No | Yes | Yes | No |
Egan | No | Yes | No | Yes | Yes | No | Yes | Yes | No | No | Yes | Yes | No |
Muegge | Yes | Yes | No | No | Yes | No | No | No | No | No | No | Yes | No |
Bioavailability Score | 0.55 | 0.55 | 0.55 | 0.85 | 0.55 | 0.55 | 0.85 | 0.56 | 0.17 | 0.11 | 0.56 | 0.85 | 0.17 |