Physico-chemical properties and drug-likeness prediction of compounds with better binding energy and interaction profile using SWISS ADME.
| Parameters | 8d | 8e | 6i |
|---|---|---|---|
| Molecular weight (g mol−1) | 521.01 | 504.56 | 440.49 |
| log P o/w | 2.24 | 2.01 | 2.30 |
| No. of. H-bond donors | 0 | 0 | 0 |
| No. of H-bond acceptors | 8 | 9 | 7 |
| Solubility | Soluble | Soluble | Soluble |
| TPSA (Å2) | 134.59 | 134.59 | 92.07 |
| GI absorption | High | High | High |
| BBB permeation | No | No | No |
| P-gp substrate | Yes | Yes | Yes |
| Drug likeness (Lipinski) | Yes | Yes | Yes |
| Bioavailability score | 0.55 | 0.55 | 0.55 |
| CYP450 isoforms inhibition | CYP2C9, CYP3A4 | CYP2C9, CYP3A4 | CYP2C19, CYP2C9, CYP3A4 |