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Table 2 ADMET prediction of three potent SARS-CoV-2 main protease (6YNQ) inhibitors

From: Flavonoid compounds of buah merah (Pandanus conoideus Lamk) as a potent SARS-CoV-2 main protease inhibitor: in silico approach

Model name Ligand
A B C
Absorption
Water solubility (log mol/L)  − 3.078  − 2.941  − 2.898
Caco2 permeability (log Papp in 10−6 cm/s)  − 0.637  − 0.773  − 0.68
Intestinal absorption (human) (% Absorbed) 51.047 30.619 35.708
Skin permeability (log Kp)  − 2.735  − 2.735  − 2.735
P-glycoprotein substrate Yes Yes Yes
P-glycoprotein I inhibitor No No No
P-glycoprotein II inhibitor No No No
Distribution
VDss (human) (log L/kg) 0.624 0.061 0.332
Fraction unbound (human) 0.224 0.207 0.22
BBB permeability (log BB)  − 1.835  − 2.139  − 2.408
CNS permeability (log PS)  − 4.382  − 4.777  − 4.748
Metabolism
CYP2D6 substrate No No No
CYP3A4 substrate No No No
CYP1A2 inhibitior No No No
CYP2C19 inhibitior No No No
CYP2C9 inhibitior No No No
CYP2D6 inhibitior No No No
CYP3A4 inhibitior No No No
Excretion
Total clearance (log ml/min/kg)  − 0.007 0.568 0.437
Renal OCT2 substrate No No No
Toxicity
Max. tolerated dose (human) (log mg/kg/day) 0.933 0.754 0.618
hERG I inhibitor No No No
hERG II inhibitor No No No
Oral rat acute toxicity (LD50) (mol/kg) 2.548 2.71 2.581
Oral rat chronic toxicity (LOAEL) (log mg/KgBB/day) 3.707 4.024 5.229
Hepatotoxicity No No No
Skin Sensitization No No No
  1. (A) Taxifolin 3-O-α-arabinopyranose, (B) quercetin 3-O-glucose, (C) quercetin 3′-glucoside