Table 7.
ADME and toxicity prediction of compounds (4a–b).
| Parameters | Compounds | |
|---|---|---|
| 4a | 4b | |
| Molecular weight | 316.35 | 332.42 |
| No. H-bond acceptors | 4 | 3 |
| No. H-bond donors | 3 | 3 |
| LogPO/W(iLOGP) | 2.36 | 2.76 |
| No. rotatable bonds | 2 | 2 |
| TPSA | 87.66 | 102.68 |
| Log KP (skin permeation) | −7.28 | −6.95 |
| Lipinski’s rule violation | No | No |
| Bioavailability score | 0.55 | 0.55 |
| GI absorption | High | High |
| BBB permeation | No | No |
| Hepatotoxicity | − | − |
| Immunotoxicity | − | − |
| Mutagenicity | − | − |
| Cytotoxicity | − | − |
(−) Showed the compound is devoid of any predicted toxicity.