Table 6 ADMET parameters, including physiochemical, Pharmacokinetic and drug-likeness features of the indirubin and AI enhanced lead.
Parameters | Indirubin | AI enhanced lead |
|---|---|---|
Physiochemical properties | ||
Formula | C16H10N2O2 | C19H13NO2 |
Molecular weight | 262.26 g/mol | 287.31 g/mol |
Num. heavy atoms | 20 | 22 |
Num. from. heavy atoms | 15 | 19 |
Fraction Csp3 | 0.00 | 0.00 |
Num. rotatable bonds | 1 | 2 |
Num. H-bond acceptors | 3 | 2 |
Num. H-bond donors | 2 | 2 |
Molar refractivity | 80.62 | 87.70 |
TPSA (Å2) | 65.45 | 53.09 |
Lipophilicity | ||
Log Po/w | 2.69 | 3.61 |
Water solubility | ||
Log S (ESOL) | − 3.67 | − 4.83 |
Class | Moderately soluble | Soluble |
Pharmacokinetics | ||
GI absorption | High | High |
BBB permeant | Yes | Yes |
P-gp substrate | No | No |
CYP1A2 inhibitor | Yes | Yes |
CYP2C19 inhibitor | No | Yes |
CYP2C9 inhibitor | No | No |
CYP2D6 inhibitor | Yes | Yes |
CYP3A4 inhibitor | Yes | Yes |
Log Kp (skin permeation) | − 5.96 cm/s | − 5.01 cm/s |
Drug-likeness | ||
Lipinski | Yes; 0 violation | Yes; 0 violation |
Ghose | Yes | Yes |
Veber | Yes | Yes |
Egan | Yes | Yes |
Muegge | Yes | Yes |
Bioavailability score | 0.55 | 0.55 |
