Table 1.
In silico ADMET properties of phytochemicals of Commiphora myrrha (Nees) by admetSAR
| Compound | BBB | HIA | CYP inhibition/substrate | Subcellular localization | HERG Inhibition |
|---|---|---|---|---|---|
| Abietic acid | 0.9581 | 0.9974 | Non-substrate/inhibitor | Mitochondria | Weak |
| Alloaromadendrene | 0.9725 | 0.9925 | Non-substrate/non-inhibitor | Lysosome | Weak |
| Alpha-bergamotene | 0.9493 | 0.9920 | Non-substrate/non-inhibitor | Lysosome | Weak |
| Alpha-selinene | 0.9731 | 0.9942 | Non-substrate/non-inhibitor | Lysosome | Weak |
| Alpha-terpineol | 0.9568 | 0.9941 | Non-substrate/non-inhibitor | Lysosome | Weak |
| Beta-eudesmol | 0.9596 | 0.9950 | Non-substrate/inhibitor | Lysosome | Weak |
| Beta-copaene | 0.9435 | 0.9963 | Non-substrate/non-inhibitor | Lysosome | Weak |
| Beta-elemene | 0.9725 | 0.9861 | Non-substrate/non-inhibitor | Lysosome | Weak |
| Bicyclogermacrene | 0.9676 | 0.9965 | Non-substrate/non-inhibitor | Lysosome | Weak |
| Caryophyllene | 0.9536 | 0.9926 | Non-substrate/non-inhibitor | Lysosome | Weak |
| Cedrelanol | 0.9455 | 1.0000 | Non-substrate/non-inhibitor | Lysosome | Weak |
| Alpha-copaene | 0.9435 | 0.9963 | Non-substrate/non-inhibitor | Lysosome | Weak |
| Cuminaldehyde | 0.9764 | 1.0000 | Non-substrate/non-inhibitor | Mitochondria | Weak |
| Cuscohygrine | 0.9940 | 0.9712 | Non-substrate/non-inhibitor | Mitochondria | Weak |
| Delta-cadinene | 0.9460 | 1.0000 | Non-substrate/non-inhibitor | Lysosome | Weak |
| Delta-elemene | 0.9664 | 0.9873 | Non-substrate/non-inhibitor | Lysosome | Weak |
| Dipentene | 0.9444 | 0.9887 | Non-substrate/non-inhibitor | Lysosome | Weak |
| Elemole | 0.9545 | 0.9879 | Non-substrate/non-inhibitor | Lysosome | Weak |
| Eugenol | 0.8736 | 0.9832 | Non-substrate/non-inhibitor | Mitochondria | Weak |
| Gamma-cadinene | 0.9304 | 0.9968 | Non-substrate/non-inhibitor | Lysosome | Weak |
| Gamma-elemene | 0.9609 | 0.9898 | Non-substrate/non-inhibitor | Lysosome | Weak |
| Germacrone | 0.9300 | 1.0000 | Non-substrate/non-inhibitor | Mitochondria | Weak |
| M-cresol | 0.8911 | 0.9960 | Non-substrate/non-inhibitor | Mitochondria | Weak |
| P-cymene | 0.9677 | 0.9960 | Non-substrate/non-inhibitor | Lysosome | Weak |
| Valencene | 0.9796 | 0.9961 | Non-substrate/non-inhibitor | Lysosome | Weak |
| α-Humulene | 0.9733 | 0.9972 | Non-substrate/non-inhibitor | Lysosome | Weak |
| α-Pinene | 0.8959 | 0.9964 | Non-substrate/non-inhibitor | Lysosome | Weak |
| β-Selinene | 0.9732 | 0.9947 | Non-substrate/non-inhibitor | Lysosome | Weak |
BBB blood brain barrier, HIA human intestinal absorption, CYP2C9 cytochrome P450, HERG Human Ether-a-go-go-related gene