Table 3.
In silico ADME profiling of the compounds
| Compounds | Mol. weight | CNS | donorHB | accptHB | QPlogPo/w | QPlogBB | Percent human oral absorption | Rule of five violation | Rule of three violation |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 192.17 | − 1 | 2 | 4 | 0.341 | − 0.977 | 70.84 | 0 | 0 |
| C3 | 320.35 | 0 | 0 | 7 | 2.276 | − 0.291 | 96.85 | 0 | 0 |
| C4 | 276.24 | − 1 | 0 | 7.5 | 0.446 | − 0.927 | 75.22 | 0 | 0 |
| C5 | 220.22 | 0 | 0 | 4.95 | 1.268 | − 0.217 | 93.6 | 0 | 0 |
| C6 | 340.33 | − 1 | 0 | 7.5 | 1.642 | − 0.82 | 84.31 | 0 | 0 |
| C7 | 292.30 | 0 | 0 | 7 | 1.675 | − 0.305 | 91.63 | 0 | 0 |
| C8 | 292.28 | − 2 | 2 | 6 | 1.297 | − 1.871 | 70.27 | 0 | 0 |
| C9 | 332.35 | − 2 | 0 | 7.5 | 1.996 | − 1.141 | 86.42 | 0 | 0 |
| C10 | 276.24 | − 1 | 0 | 7.5 | 0.38 | − 0.969 | 74.13 | 0 | 0 |
| C11 | 275.26 | − 1 | 1 | 7.5 | 0.817 | − 0.971 | 76.92 | 0 | 0 |
| C12 | 236.11 | − 2 | 3 | 6 | − 0.127 | − 1.758 | 43.26 | 0 | 1 |
| C13 | 220.18 | − 2 | 1 | 4.25 | 0.891 | − 1.321 | 56.34 | 0 | 1 |
| C14 | 262.21 | − 2 | 1 | 7 | 0.648 | − 1.321 | 56.99 | 0 | 0 |
| C15 | 292.30 | 0 | 0 | 7 | 1.005 | − 0.62 | 82.47 | 0 | 0 |
Mol. Weight molecular weight, donorHB hydrogen bond donor, accptHB hydrogen bond acceptor, BBB blood brain barrier, PSA polar surface area