Table 7.
Computational ADME prediction of 3c, 3i and 3j.
| Properties | Molecules | ||
|---|---|---|---|
| (i) Physicochemical | 3c | 3i | 3j |
| Molecular Weight (g/mol) | 245.28 | 259.31 | 273.33 |
| Consensus Log Pa | 3.23 | 3.61 | 3.89 |
| Log S (ESOL)b | -4.01 (Moderately soluble) | -4.47 (Moderately soluble) | -4.58 (Moderately soluble) |
| (ii) Pharmacokinetics | |||
| GIc absorption | High | High | High |
| P-gpd substrate | yes | Yes | No |
| (iii) Druglikenss | |||
| Lipinski rule | No violation | No violation | No violation |
| Veber rule | No violation | No violation | No violation |
| Bioavailability score | 0.55 | 0.55 | 0.55 |
a
Log P: Lipophilicity.
b
Log S (ESOL): water solubility, calculated by ESOL method which is a Quantitative Structure-Property Relationship (QSPR) based model.
c
GI: Gastrointestinal.
d
P-gp: permeability glycoprotein.