Table 4.
Compliance of active Artemisinin compounds to electronic parameters of drug likeness and toxicity
| Compounds | ADME descriptors and their probabilities | |||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| BBB+ | HIA+ | Caco2+ | CYP | CYPIP | HERGI | Non AMES toxicity | Non carcinogens | Fish toxicity | Aqueous solubility (LogS) | Caco-2 permeability | Rat acute toxicity | |
| Artemisinin | 0.9490 | 0.9747 | 0.8867 | 0.8493 | 0.9850 | 0.9711 | 0.7785 | 0.9161 | 0.8911 | −4.3515 | 1.3569 | 1.7351 |
| Artemether | 0.9393 | 0.9012 | 0.7876 | 0.8665 | 0.9672 | 0.9502 | 0.7285 | 0.9179 | 0.6930 | −4.7024 | 1.1659 | 2.2114 |
| DHA | 0.9530 | 0.7795 | 0.7545 | 0.8046 | 0.9857 | 0.9608 | 0.8011 | 0.7825 | 0.9220 | −4.5379 | 1.1277 | 2.2266 |
| A62 | 0.9645 | 0.9824 | 0.7804 | 0.8637 | 0.9563 | 0.9597 | 0.7310 | 0.9006 | 0.9384 | −4.5002 | 1.2038 | 2.0254 |
| N2 | 0.9521 | 0.9857 | 0.6306 | 0.8667 | 0.7729 | 0.9444 | 0.8125 | 0.8782 | 0.9865 | −5.0688 | 1.0673 | 2.3350 |
| N8 | 0.9364 | 0.8929 | 0.5784 | 0.8100 | 0.9686 | 0.9405 | 0.7448 | 0.9037 | 0.9915 | −5.1502 | 0.8055 | 2.5428 |
| N11 | 0.9389 | 0.9573 | 0.5912 | 0.8828 | 0.8746 | 0.8673 | 0.7606 | 0.9184 | 0.9927 | −4.6707 | 0.8752 | 2.4281 |
| N30 | 0.9382 | 0.9506 | 0.5979 | 0.8567 | 0.7699 | 0.8846 | 0.8020 | 0.9377 | 0.9942 | −4.9804 | 0.6902 | 2.5728 |
| N33 | 0.9251 | 0.8499 | 0.5439 | 0.8746 | 0.8030 | 0.9598 | 0.6797 | 0.9041 | 0.9851 | −4.4100 | 0.5692 | 2.5515 |
| N35 | 0.9653 | 0.9928 | 0.6238 | 0.8176 | 0.8500 | 0.9259 | 0.8015 | 0.8670 | 0.9921 | −4.8652 | 0.9049 | 2.5546 |
| N39 | 0.9839 | 0.9917 | 0.5936 | 0.8628 | 0.8498 | 0.8524 | 0.7201 | 0.8579 | 0.9951 | −5.4983 | 0.8585 | 2.6161 |
| N40 | 0.9768 | 0.9952 | 0.6577 | 0.8670 | 0.9123 | 0.9061 | 0.7384 | 0.8585 | 0.9923 | −5.4400 | 1.0206 | 2.4757 |
| N41 | 0.9401 | 0.9710 | 0.7546 | 0.8668 | 0.9118 | 0.9073 | 0.7379 | 0.9328 | 0.9567 | −4.8319 | 1.1453 | 2.2262 |
| N42 | 0.9856 | 0.9909 | 0.6371 | 0.8617 | 0.8666 | 0.8730 | 0.6689 | 0.7916 | 0.9681 | −4.8343 | 1.0292 | 2.5175 |
| N44 | 0.9354 | 1.0000 | 0.7251 | 0.8311 | 0.9069 | 0.9769 | 0.8510 | 0.9250 | 0.9966 | −4.4386 | 1.0854 | 2.7435 |
| N45 | 0.9785 | 0.9886 | 0.5413 | 0.8911 | 0.9611 | 0.9635 | 0.7025 | 0.9429 | 0.7752 | −3.3146 | 0.8619 | 2.6761 |
| N46 | 0.9507 | 0.8525 | 0.5825 | 0.7821 | 0.9491 | 0.9098 | 0.6025 | 0.6678 | 0.7923 | −3.8902 | 0.6514 | 2.4344 |
| N47 | 0.9773 | 0.9682 | 0.5798 | 0.8706 | 0.8898 | 0.9726 | 0.8441 | 0.9345 | 0.9316 | −4.2629 | 0.8923 | 2.4667 |
| 10a-N5 | 0.5501 | 0.6140 | 0.5746 | 0.6832 | 0.6036 | 0.8597 | 0.5448 | 0.7064 | 0.9972 | −4.2729 | 0.4760 | 2.6962 |
| 12N1 | 0.5446 | 0.6527 | 0.5727 | 0.7150 | 0.5359 | 0.9336 | 0.5703 | 0.7135 | 0.9997 | −4.3700 | 0.5885 | 2.7064 |
BBB+ blood brain barrier, HIA+ human intestinal absorption, Caco2+ Caco-2 permeability, CYP CYP450 2C9 substrate, CYPIP CYP inhibitory promiscuity, HERGI human ether-a-go-go-related gene inhibition, LogPapp, cm/s Caco-2 permeability, LD50, mol/kg rat acute toxicity