Table 3 ADME prediction scores for the synthesized compounds and reference drugs
Properties | Compounds | ||||||||
|---|---|---|---|---|---|---|---|---|---|
3a | 3b | 3c | 3d | 3e | 3f | 3g | Valproic acid | Sulandic | |
Mol. Wt. (g/mol) | 400.47 | 394.47 | 460.48 | 444.48 | 384.47 | 378.47 | 378.47 | 144.21 | 356.41 |
No. of atoms | 27 | 26 | 31 | 30 | 26 | 25 | 25 | 10 | 25 |
No. of aromatic atoms | 12 | 6 | 12 | 12 | 12 | 6 | 6 | 0 | 12 |
No. of rotatable bonds | 6 | 5 | 7 | 7 | 6 | 5 | 5 | 5 | 4 |
No. of H-bond acceptors | 4 | 5 | 7 | 6 | 3 | 4 | 4 | 2 | 4 |
No. of H-bond donors | 2 | 1 | 4 | 3 | 1 | 1 | 1 | 1 | 1 |
TPSA (Å2) | 136.26 | 109.77 | 193.79 | 120.54 | 116.03 | 116.47 | 127.47 | 37.30 | 73.58 |
Log Po/w (iLOGP) | 3.09 | 3.14 | 2.32 | 2.29 | 3.18 | 3.11 | 3.10 | 1.99 | 2.75 |
GI absorption | High | High | Low | Low | High | High | High | High | High |
BBB permeant | No | No | No | No | No | No | No | Yes | No |
P-gp substrate | No | No | No | No | No | No | No | No | No |
Lipinski | No violation | No violation | No violation | No violation | No violation | No violation | No violation | No violation | No violation |
Veber | No violation | No violation | No violation | No violation | No violation | No violation | No violation | No violation | No violation |
Bioavailability score | 0.55 | 0.55 | 0.11 | 0.11 | 0.55 | 0.55 | 0.55 | 0.85 | 0.85 |
PAINS | No alert | No alert | No alert | No alert | No alert | No alert | No alert | No alert | No alert |
Leadlikeness | No violation | No violation | No violation | No violation | No violation | No violation | No violation | No violation | No violation |