Table 3 Predicted pharmacokinetics properties of the ligands:
Properties | Aurantiamide acetate | Benzyl isothiocyanate |
|---|---|---|
PSA | 84.50 Å2 | 44.45 Å2 |
AlogP98 | 3.32 | 2.29 |
Absorption | ||
Caco2 permeability (log Papp in 10 –6 cm/s) | 0.5971 (−) | 1.7513 (+) |
Intestinal absorption (human) (% absorbed) | High | High |
Skin permeability (log Kp) | − 5.85 cm/s | − 4.97 cm/s |
P-Glycoprotein substrate | Yes | No |
P-Glycoprotein inhibitor | Yes | No |
BBB permeability (logBB) | No | Yes |
Distribution | ||
CYP2D6 substrate | No | No |
CYP2C9 substrate | No | No |
CYP3A4 substrate | Yes | No |
CYP1A2 inhibitor | No | No |
CYP2C19 inhibitor | Yes | No |
CYP2C9 inhibitor | Yes | No |
CYP2D6 inhibitor | Yes | No |
Excretion | ||
Renal OCT2 substrate | No | No |
Toxicity | ||
AMES toxicity | No | No |
hERG inhibitor | Yes | No |
Hepatotoxicity | No | Yes |
Skin sensitization | No | Yes |
