Table 3.
In silico prediction of ADME/Tox profiles of the studied compounds.
| Comp. No. | MW | #H-bond acceptors | #H-bond donors | Log Po/w (WLOGP) | #Rotatable bonds | TPSA | Lipinski #viola-tions | Ghose #viola-tions | Veber #viola-tions | Solubility Class | GI absorp-tion | BBB Permeant | PAINS | hERG I Inhibitor |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| (1) | 771.11 | 4 | 7 | 0.18 | 28 | 184.17 | 4 | 3 | 2 | Poorly soluble | Low | No | 0 alert | No |
| (2) | 741.04 | 4 | 7 | −0.33 | 26 | 184.17 | 3 | 3 | 2 | Poorly soluble | Low | No | 0 alert | No |
| (3) | 488.71 | 4 | 4 | 3.41 | 18 | 115.83 | 0 | 3 | 1 | Moderately soluble | High | No | 0 alert | No |
| (4) | 463.68 | 3 | 5 | 1.66 | 16 | 115.27 | 0 | 2 | 1 | Moderately soluble | High | No | 0 alert | No |
| (5) | 486.69 | 4 | 4 | 3.19 | 17 | 115.83 | 0 | 3 | 1 | Moderately soluble | High | No | 0 alert | No |
| (6) | 626.96 | 2 | 4 | 3.24 | 17 | 80.44 | 2 | 3 | 1 | Poorly soluble | High | No | 0 alert | No |
| (7) | 671.01 | 3 | 4 | 4.12 | 19 | 91.88 | 2 | 3 | 1 | Poorly soluble | High | No | 0 alert | No |
| (8) | 671.01 | 3 | 4 | 4.24 | 19 | 91.88 | 2 | 3 | 1 | Poorly soluble | High | No | 0 alert | No |
| (9) | 624.9 | 4 | 3 | 4.63 | 17 | 93.61 | 2 | 3 | 1 | Poorly soluble | High | No | 0 alert | No |
| (10) | 250.4 | 0 | 2 | 1.07 | 4 | 27.07 | 0 | 0 | 0 | Soluble | High | Yes | 0 alert | No |
| (11) | 655.01 | 2 | 4 | 4.02 | 19 | 80.44 | 2 | 3 | 1 | Poorly soluble | High | No | 0 alert | No |
| (12) | 623.94 | 3 | 3 | 4.21 | 18 | 81 | 2 | 3 | 1 | Poorly soluble | High | No | 0 alert | No |
| (13) | 651.99 | 3 | 3 | 4.99 | 19 | 81 | 2 | 3 | 1 | Poorly soluble | High | No | 0 alert | No |
| (14) | 486.69 | 5 | 3 | 4.18 | 18 | 118.38 | 0 | 3 | 1 | Moderately soluble | High | No | 0 alert | No |
| (15) | 640.99 | 2 | 4 | 3.63 | 18 | 80.44 | 2 | 3 | 1 | Poorly soluble | High | No | 0 alert | No |