Table 5.
Calculation of electronic parameters of drug likeness or oral bioavailability of the Artemisinin compounds by using Qikprop
| Molecule | Mol. MW | HB donor | HB acceptor | QPPCaco | QPlogBB | QPPMDCK | Percent human oral absorption | PSA | N & O | Rule of five | Ring atoms |
|---|---|---|---|---|---|---|---|---|---|---|---|
| Artemisinin | 282.336 | 0 | 5.25 | 2010.388 | 0.009 | 1052.349 | 96.213 | 64.326 | 5 | 0 | 16 |
| DHA | 284.352 | 1 | 5.65 | 2155.001 | −0.057 | 1134.403 | 100 | 57.405 | 5 | 0 | 16 |
| Deoxy arte | 266.336 | 0 | 4.5 | 3397.191 | 0.197 | 1855.359 | 100 | 52.716 | 4 | 0 | 15 |
| N1 | 402.486 | 0 | 5.95 | 2676.943 | −0.124 | 1434.093 | 100 | 64.666 | 6 | 0 | 22 |
| N2 | 402.486 | 0 | 5.95 | 2676.95 | −0.124 | 1434.097 | 100 | 64.666 | 6 | 0 | 22 |
| N8 | 418.486 | 1 | 6.7 | 153.32 | −0.944 | 82.893 | 90.445 | 92.136 | 7 | 0 | 22 |
| N31 | 416.47 | 0 | 7.95 | 494.467 | −0.918 | 231.073 | 90.917 | 101.904 | 7 | 0 | 22 |
| N34 | 430.497 | 0 | 7.95 | 510.069 | −0.987 | 238.964 | 93.358 | 101.731 | 7 | 0 | 22 |
| N35 | 422.905 | 0 | 6.7 | 1092.874 | −0.442 | 1106.213 | 100 | 76.926 | 6 | 0 | 22 |
| N38 | 470.485 | 0 | 6.7 | 1034.505 | −0.479 | 2176.841 | 100 | 78.647 | 6 | 0 | 22 |
| N39 | 442.474 | 0 | 4.7 | 5916.921 | 0.425 | 10,000 | 100 | 40.733 | 5 | 1 | 22 |
| N45 | 365.469 | 1 | 6.75 | 397.627 | 0.091 | 201.981 | 87.477 | 76.157 | 6 | 0 | 22 |
| N47 | 366.453 | 0 | 6.95 | 2021.644 | −0.254 | 1058.719 | 100 | 71.315 | 6 | 0 | 21 |
| 10a-N5 | 556.057 | 2 | 6.7 | 536.357 | −0.93 | 1085.364 | 84.149 | 99.09 | 9 | 2 | 28 |
| 12-N1 | 600.128 | 2 | 9.95 | 1084.579 | −0.713 | 2525.4 | 89.829 | 106.742 | 9 | 2 | 28 |
| 12f | 598.094 | 2 | 7.95 | 325.389 | −1.3 | 531.102 | 80.017 | 127.055 | 10 | 2 | 28 |
HB hydrogen bond, QPlogBB brain/blood partition coefficient, QPPMDCK apparent MDCK cell permeability, PSA polar surface area