Table 1.
The ADME properties in silico of 32 candidate compounds via admetSAR prediction.
| Compounds | Absorption | Metabolism (CYP450 isoform inhibitor) | ||||||
|---|---|---|---|---|---|---|---|---|
| HIA | Caco-2 | 1A2 | 2C9 | 2D6 | 2C19 | 3A4 | Score | |
| Majudin | 0.9933 | 0.6835 | 0.9774 | 0.8257 | 0.8931 | 0.9296 | 0.7959 | 3.48407919 |
| Bergapten | 0.9964 | 0.5379 | 0.9107 | 0.8949 | 0.8931 | 0.8994 | 0.8123 | 3.47147818 |
| Sesamin | 1 | 0.5774 | 0.9106 | 0.8949 | 0.8932 | 0.8994 | 0.796 | 3.46096872 |
| Suchilactone | 0.9884 | 0.7833 | 0.6598 | 0.9399 | 0.8096 | 0.9801 | 0.9591 | 3.39143188 |
| Isorhamnetin | 0.9783 | 0.8866 | 0.9218 | 0.756 | 0.6993 | 0.8648 | 0.7348 | 3.12557861 |
| Ammidin | 0.9962 | 0.5187 | 0.8503 | 0.7199 | 0.7115 | 0.8977 | 0.7497 | 3.08492296 |
| 8-Geranoxy-5-methoxypsoralen | 0.9924 | 0.5556 | 0.8058 | 0.7084 | 0.788 | 0.8398 | 0.7848 | 3.0808701 |
| Cnidilin | 0.9925 | 0.5243 | 0.8169 | 0.5477 | 0.641 | 0.8984 | 0.6951 | 2.82470425 |
| Naringenin | 0.967 | 0.7533 | 0.9106 | 0.8949 | −0.7463 | 0.8994 | 0.8988 | 2.12533827 |
| Genkwanin | 0.9921 | 0.929 | 0.9378 | 0.9385 | −0.8253 | 0.9012 | 0.7232 | 2.00309141 |
| Diosmetin | 0.9783 | 0.8866 | 0.9218 | 0.756 | −0.6993 | 0.8648 | 0.7348 | 1.92963575 |
| Chrysoeriol | 0.9783 | 0.8866 | 0.9218 | 0.756 | −0.6993 | 0.8648 | 0.7348 | 1.92963575 |
| Kaempferide | 0.9783 | 0.8866 | 0.9218 | 0.756 | −0.6993 | 0.8648 | 0.7348 | 1.92963575 |
| Syringetin | 0.9719 | 0.8896 | 0.8668 | 0.6258 | −0.6249 | 0.8187 | 0.7817 | 1.83717389 |
| 4′-Methylpinosylvin | 0.9968 | 0.9191 | 0.9614 | 0.903 | −0.8899 | 0.886 | 0.5 | 1.78240889 |
| Dehydrodieugenol | 0.9721 | 0.8004 | 0.744 | 0.797 | −0.7521 | 0.9261 | 0.6365 | 1.75847413 |
| Moracin M | 0.9964 | 0.6043 | 0.9061 | 0.7842 | −0.8215 | 0.7031 | 0.804 | 1.74936332 |
| Kaempferol | 0.9855 | 0.7447 | 0.9108 | 0.8948 | −0.9083 | 0.6434 | 0.7241 | 1.66803093 |
| Morin | 0.9855 | 0.7447 | 0.9108 | 0.8948 | −0.9083 | 0.6434 | 0.7241 | 1.66803093 |
| Notoptol | 0.9762 | 0.5537 | 0.7233 | 0.7758 | −0.6654 | 0.7588 | 0.6368 | 1.66419893 |
| Dihydroresveratrol | 0.9503 | 0.8604 | 0.7749 | 0.742 | −0.8326 | 0.8434 | 0.7201 | 1.65802923 |
| Cis-resveratrol | 0.9952 | 0.8915 | 0.9106 | 0.7068 | −0.9226 | 0.8052 | 0.7539 | 1.65443638 |
| Cis-pinosylvin | 0.9948 | 0.9014 | 0.9177 | 0.6648 | −0.9171 | 0.8322 | 0.6678 | 1.5974595 |
| Oxysanguinarine | 0.9841 | 0.7216 | 0.8373 | −0.8557 | 0.5126 | 0.7982 | 0.669 | 1.50874759 |
| α-Viniferin | 1 | 0.6216 | 0.9277 | 0.9497 | −0.7239 | 0.8042 | −0.6358 | 1.13587144 |
| (1H,3H-Furo[3,4-c]furan-3a(4H)-ol, dihydro-1,4-bis(4-hydroxy-3-methoxyphenyl)-, (1R,3aS,4S,6aR)-) | 0.5176 | 0.6408 | 0.6819 | 0.5427 | −0.8266 | 0.5876 | 0.542 | 1.10669817 |
| Isoflavone | 1 | 0.8727 | 0.9662 | 0.7441 | −0.9436 | 0.9213 | −0.6675 | 0.88838768 |
| 4,7-Dihydroxy-5-methoxyl-6-methyl-8-formyl-flavan | 0.9889 | 0.9077 | 0.7694 | 0.565 | −0.6802 | 0.7659 | −0.6223 | 0.71368052 |
| 6,8-Dihydroxy-7-methoxyxanthone | 0.9306 | 0.9044 | 0.9724 | −0.6549 | −0.6476 | 0.6923 | 0.6321 | 0.67863562 |
| (−)-Medioresinol | 0.9944 | 0.763 | −0.5381 | 0.6912 | −0.8313 | 0.7443 | 0.5296 | 0.34602068 |
| (+)-Medioresinol | 0.9944 | 0.763 | −0.5381 | 0.6912 | −0.8313 | 0.7443 | 0.5296 | 0.34602068 |
| Torachrysone | 0.9803 | 0.92 | 0.9469 | −0.7326 | −0.8119 | 0.5056 | 0.5459 | 0.2491008 |