ADMET predicted profile — classifications | Ligands | |||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|
Moscatilin | Resveratrol | Mitomycin-C | Colchicine | Paclitaxel | Shikonin | |||||||
Value | Probability | Value | Probability | Value | Probability | Value | Probability | Value | Probability | Value | Probability | |
Ames mutagenesis | - | 0.5700 | - | 0.8200 | + | 0.9100 | - | 0.9100 | - | 0.5383 | + | 0.5500 |
Acute Oral Toxicity (c) | III | 0.7122 | III | 0.6825 | I | 0.7789 | III | 0.6116 | III | 0.5918 | III | 0.7812 |
Androgen receptor binding | + | 0.5534 | + | 0.7659 | + | 0.8696 | + | 0.8697 | + | 0.8337 | + | 0.5547 |
Aromatase binding | - | 0.5737 | + | 0.9242 | - | 0.5145 | - | 0.6515 | + | 0.6028 | + | 0.6380 |
Avian toxicity | - | Â | - | Â | - | Â | - | Â | - | Â | - | Â |
Blood Brain Barrier | + | 0.8843 | - | 0.6616 | - | 0.9649 | + | 0.9821 | - | 0.9930 | - | 0.4134 |
BCRP inhibitor | - | Â | - | Â | - | Â | - | Â | - | Â | - | Â |
Biodegradation | - | 0.8250 | - | 0.8750 | - | 0.8750 | - | 0.8500 | - | 0.8250 | - | 0.8750 |
BSEP inhibitor | - | 0.6562 | - | 0.6594 | - | 0.7670 | + | 0.9192 | + | 0.9715 | - | 0.8073 |
Caco-2 | + | 0.7795 | + | 0.8398 | - | 0.6402 | + | 0.7766 | - | 0.9373 | - | 0.6593 |
Carcinogenicity (binary) | - | 0.7714 | - | 0.5301 | - | 0.7316 | - | 0.8571 | - | 0.9286 | - | 0.8143 |
Carcinogenicity (ternary) | Non-required | 0.6638 | Non-required | 0.5753 | Danger | 0.7522 | Non-required | 0.6626 | Non-required | 0.4813 | Non-required | 0.6524 |
Crustacea aquatic toxicity | + | 0.5951 | + | 0.5600 | - | 0.7100 | - | 0.6400 | + | 0.5700 | - | 0.7700 |
CYP1A2 inhibition | + | 0.6654 | + | 0.9106 | - | 0.5813 | - | 0.9045 | - | 0.9045 | + | 0.8668 |
CYP2C19 inhibition | + | 0.7320 | + | 0.8052 | - | 0.6115 | - | 0.9025 | - | 0.9025 | + | 0.7648 |
CYP2C9 inhibition | - | 0.6580 | + | 0.7068 | - | 0.7642 | - | 0.9071 | - | 0.9071 | + | 0.8714 |
CYP2C9 substrate | - | 0.6120 | - | 0.5955 | - | 1.0000 | - | 1.0000 | - | 1.0000 | - | 0.6023 |
CYP2D6 inhibition | - | 0.8154 | - | 0.9226 | - | 0.7464 | - | 0.9231 | - | 0.9231 | + | 0.6042 |
CYP2D6 substrate | + | 0.5079 | - | 0.6927 | - | 0.8496 | - | 0.8323 | - | 0.8698 | - | 0.8340 |
CYP3A4 inhibition | - | 0.8416 | + | 0.7539 | - | 0.8308 | - | 0.8310 | - | 0.8309 | - | 0.6708 |
CYP3A4 substrate | - | 0.5851 | - | 0.7342 | + | 0.5998 | + | 0.7604 | + | 0.7980 | - | 0.5793 |
CYP inhibitory promiscuity | + | 0.6541 | + | 0.8559 | + | 0.5204 | - | 0.7959 | - | 0.8937 | + | 0.7179 |
Eye corrosion | - | 0.9598 | - | 0.9581 | - | 0.9886 | - | 0.9886 | - | 0.9872 | - | 0.9906 |
Eye irritation | + | 0.8681 | + | 0.9960 | - | 0.9694 | - | 0.9171 | - | 0.9100 | + | 0.5625 |
Estrogen receptor binding | + | 0.7617 | + | 0.9144 | + | 0.8905 | + | 0.8906 | + | 0.8148 | + | 0.5593 |
Fish aquatic toxicity | + | 0.9115 | + | 0.9588 | + | 0.8586 | + | 0.7913 | + | 0.9852 | + | 0.9940 |
Glucocorticoid receptor binding | + | 0.7529 | + | 0.7722 | + | 0.7165 | + | 0.8433 | + | 0.7632 | + | 0.8022 |
Honey bee toxicity | + | 0.6820 | + | 0.6729 | + | 0.7354 | + | 0.5285 | + | 0.5672 | + | 0.8103 |
Hepatotoxicity | + | 0.6250 | + | 0.6750 | - | 0.8000 | + | 0.8500 | + | 0.9500 | + | 0.8250 |
Human either-a-go-go inhibition | - | 0.5785 | - | 0.8361 | - | 0.4008 | - | 0.4207 | + | 0.7442 | - | 0.7431 |
Human Intestinal Absorption | + | 0.9864 | + | 0.9825 | + | 0.9381 | + | 0.9822 | + | 0.9676 | + | 0.9927 |
Human oral bioavailability | - | 0.6429 | - | 0.6857 | + | 0.5857 | + | 0.6857 | - | 0.9143 | - | 0.6143 |
MATE1 inhibitor | - | 0.9600 | - | 0.9800 | - | 0.8000 | - | 0.9800 | - | 0.8700 | - | 0.8400 |
Micronuclear | - | 0.6741 | - | 0.5900 | + | 0.9500 | + | 0.6300 | + | 0.7300 | - | 0.5141 |
OATP1B1 inhibitor | + | 0.8850 | + | 0.9414 | + | 0.9470 | + | 0.9308 | - | 0.7738 | + | 0.9391 |
OATP1B3 inhibitor | + | 0.8824 | + | 0.9479 | + | 0.9355 | + | 0.9589 | + | 0.9479 | + | 0.9560 |
OATP2B1 inhibitor | - | 0.8483 | - | 0.7145 | - | 0.8586 | - | 1.0000 | - | 1.0000 | - | 0.7124 |
OCT1 inhibitor | + | Â | - | Â | - | Â | - | Â | - | Â | - | Â |
OCT2 inhibitor | - | 0.9250 | - | 0.9088 | - | 0.9250 | - | 0.9322 | - | 0.9500 | - | 0.9000 |
P-glycoprotein inhibitor | - | 0.8745 | - | 0.9537 | - | 0.9166 | - | 0.8485 | + | 0.7874 | - | 0.9107 |
P-glycoprotein substrate | - | 0.7666 | - | 0.9899 | + | 0.9298 | + | 0.9713 | + | 0.9535 | - | 0.9172 |
PPAR gamma | + | 0.5336 | + | 0.9289 | + | 0.8707 | + | 0.6818 | + | 0.8011 | + | 0.8189 |
Plasma protein binding | 1.033 | Â | 0.677 | Â | 0.521 | 0.485 | 0.999 | 0.767 | ||||
Subcellular localization | Mitochondria | Mitochondria | Mitochondria | Nucleus | Mitochondria | Mitochondria | ||||||
Tetrahymena pyriformis | 0.753 | Â | 0.403 | Â | 1.099 | Â | 0.162 | Â | 1.075 | Â | 0.51 | Â |
Thyroid receptor binding | + | 0.8532 | + | 0.7160 | + | 0.5411 | + | 0.8461 | + | 0.7275 | - | 0.5853 |
UGT catalyzed | + | 0.8000 | + | 0.7000 | - | 0.0000 | - | 0.0000 | + | 0.6000 | + | 0.6000 |
Water solubility | − 3.747 |  | − 2.778 |  | − 2.682 |  | − 2.561 |  | − 3.873 | − 3.832 |