Table 6 ADME properties of indole diazenyl Schiff bases (DS1–DS21) by Qikprop module of Schrodinger
Comp. | MW | Donor HB | Acceptor HB | (Log Po/w) | (QPlogS) | (QPPMDCK) | (QPlogBB) | Rule of Five | % Oral absorption |
|---|---|---|---|---|---|---|---|---|---|
DS-1 | 342.399 | 1.00 | 3.50 | 4.888 | − 5.776 | 864.120 | − 0.617 | 0 | 100 |
DS-2 | 470.588 | 1.00 | 5.00 | 6.083 | − 7.814 | 564.131 | − 1.016 | 1 | 100 |
DS-3 | 546.947 | 1.00 | 7.00 | 4.160 | − 7.620 | 8.456 | − 3.210 | 2 | 41.89 |
DS-5 | 512.502 | 1.00 | 7.00 | 3.729 | − 7.238 | 3.533 | − 3.464 | 2 | 38.89 |
DS-6 | 493.524 | 1.00 | 8.00 | 4.595 | − 7.214 | 71.086 | − 1.885 | 0 | 93.59 |
DS-7 | 374.462 | 1.00 | 5.00 | 4.211 | − 5.864 | 343.064 | − 1.110 | 0 | 100 |
DS-10 | 452.299 | 1.00 | 4.00 | 5.219 | − 7.051 | 386.353 | − 1.300 | 1 | 85.55 |
DS-11 | 494.570 | 2.00 | 8.500 | 4.422 | − 6.748 | 85.060 | − 1.945 | 0 | 93.76 |
DS-13 | 417.854 | 1.00 | 4.00 | 4.320 | − 4.299 | 493.198 | − 0.688 | 0 | 100 |
DS-14 | 382.421 | 2.00 | 5.00 | 3.949 | − 3.722 | 47.744 | − 0.975 | 0 | 85.21 |
DS-15 | 504.519 | 2.00 | 9.00 | 2.377 | − 3.734 | 13.240 | − 2.063 | 2 | 42.512 |
DS-16 | 401.399 | 1.00 | 4.00 | 4.627 | − 6.447 | 148.752 | − 1.521 | 0 | 94.824 |
DS-17 | 340.387 | 1.00 | 5.00 | 3.227 | − 3.492 | 353.077 | − 0.687 | 0 | 100.000 |
DS-19 | 495.558 | 2.00 | 9.50 | 3.858 | − 6.342 | 65.284 | − 2.073 | 0 | 88.565 |
DS-20 | 431.539 | 2.00 | 4.00 | 6.504 | − 7.473 | 997.487 | − 0.729 | 1 | 100.00 |
DS-21 | 440.478 | 1.00 | 5.50 | 4.377 | − 6.667 | 76.004 | − 1.861 | 0 | 89.828 |
CFT | 455.460 | 3.25 | 12.95 | 0.586 | − 7.254 | 1.758 | − 3.778 | 1 | 21.057 |
CPR | 331.346 | 1.00 | 6.00 | 0.280 | − 4.829 | 10.642 | − 0.643 | 0 | 48.759 |
NOV | 612.632 | 5.25 | 13.15 | 2.612 | − 3.791 | 3.490 | − 4.055 | 3 | 21.432 |