Table 3 Pharmacokinetics profile of the top three potential candidates derived from SwissADME, admetSAR, and pKCSM web servers.
Absorption | ||||
Water solubility (log mol/L) | − 2.892 (Soluble) | − 3.274 (Moderately Soluble) | − 2.911 (Soluble) | − 3.415 (Moderately Soluble) |
Gastrointestinal (% Absorbed) | 66.305 | 67.965 | 62.096 | 91.157 |
Log Kp (skin permeation) cm/s | − 8.58 | − 7.07 | − 7.91 | − 7.65 |
Distribution | ||||
Blood–brain barrier | No | No | No | No |
CNS permeation (Log PS) | − 4.017 | − 3.071 | − 3.743 | − 3.704 |
Volume of distribution (human)(log L/kg) | 0.99 | − 0.06 | 0.664 | 0.58 |
Metabolism | ||||
CYP2D6 substrate | No | No | No | No |
CYP3A4 substrate | No | Yes | No | Yes |
P-gp substrate | No | No | No | Yes |
CYP1A2 inhibitor | No | No | No | Yes |
CYP2C19 inhibitor | No | No | No | Yes |
CYP2C9 inhibitor | No | Yes | No | Yes |
CYP2D6 inhibitor | No | No | No | Yes |
CYP3A4 inhibitor | No | No | No | Yes |
Excretion | ||||
Total Clearance (log mL/min/kg) | 0.227 | 0.236 | − 0.169 | 0.485 |
Renal OCT2 substrate | No | No | No | No |
