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Table 4 ADMET profiling of compounds with the best hit

From: Molecular docking and pharmacokinetic studies of phytocompounds from Nigerian Medicinal Plants as promising inhibitory agents against SARS-CoV-2 methyltransferase (nsp16)

ADMET models Oxopowelline Deacetylbowdensine Sageone Andrographolide 11, 12-Dimethyl sageone Quercetin SFG
Ames mutagenesis +
Acute oral toxicity (c) III III III III III II III
Androgen receptor binding + + + + +
Aromatase binding + + +
Avian toxicity  
Blood-brain barrier + + + + +
BRCP inhibitor +  
Biodegradation
BSEP inhibitor + + + +  
Caco-2 + + + + +
Carcinogenicity
CYP1A2 inhibition + +
CYP2C19 inhibition +
CYP2C9 inhibition
CYP2C9 substrate
CYP2D6 inhibition +
CYP2D6 substrate +
CYP3A4 inhibition + + +
CYP3A4 substrate + + + + + +
CYP inhibitory promiscuity +
Eye corrosion
Eye irritation +
Estrogen receptor binding + + + + + +
Fish aquatic toxicity + + + + +  
Glucocorticoid receptor binding + + + + + +  
Honey bee toxicity + + + + + +  
Hepatotoxicity + +
Human either-a-go-go inhibition +
Human intestinal absorption + + + + + +
Human oral bioavailability + +
MATE1 inhibitor +  
Acute oral toxicity 2.36 2.73 1.5 2.79 1.36 2.56 1.19
OATP1B1 inhibitor + + + + + +  
OATP1B3 inhibitor + + + + + +  
OATP2B1 inhibitor +  
OCT1 inhibitor + + +  
OCT2 inhibitor  
P-glycoprotein inhibitor
P-glycoprotein substrate +
PPAR gamma + + + + +
Plasma protein binding 0.72 0.89 1.17 0.54 1.17 1.17 7.61
Subcellular localization Mitochondria Lysosomes Mitochondria Mitochondria Mitochondria Mitochondria Nucleus
Tetrahymena pyriformis 1.67 1.17 1.43 0.8 1.46 0.89 2.66
Thyroid receptor binding + + + + +  
UGT catalyzed + + + +  
Water solubility −2.55 −2.22 −4.84 −2.85 −4.72 −3 −0.73