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Table 5 Selected in silico ADMET properties of all the ligands, including the probability

From: Docking and ADMET studies for investigating the anticancer potency of Moscatilin on APC10/DOC1 and PKM2 against five clinical drugs

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 -   -   -   -   -   -  
Blood Brain Barrier + 0.8843 - 0.6616 - 0.9649 + 0.9821 - 0.9930 - 0.4134
BCRP inhibitor -   -   -   -   -   -  
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 +   -   -   -   -   -  
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   0.677   0.521 0.485 0.999 0.767
Subcellular localization Mitochondria Mitochondria Mitochondria Nucleus Mitochondria Mitochondria
Tetrahymena pyriformis 0.753   0.403   1.099   0.162   1.075   0.51  
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
  1. BCRP Breast Cancer Resistant Protein, BSEP Bile Salt Export Pump, Caco-2 Cancer coli-2, CYP Cytochrome P450, MATE-1 Multidrug and Toxin Extrusion, OATP1B1 Organic Anion Transporter Protein B1, OATP1B3 Organic Anion Transporting Polypeptide 1B3, OATP2B1 Organic Anion Transporting Polypeptide 2B1, OCT Organic Cation Transporter, P-glycoprotein Permeability glycoprotein, PPAR Peroxisome Proliferator-Activated Receptor, UGT Uridine diphosphate glucuronosyltransferase