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Table 3 ADMET properties of potential inhibitors of anti-insulinemic resistance targets

From: Evaluation of the inhibitory potentials of selected compounds from Costus spicatus (Jacq.) rhizome towards enzymes associated with insulin resistance in polycystic ovarian syndrome: an in silico study

   Absorption
Intestinal absorption (%) Water solubility (log mol/L) Skin Permeability (log Kp) P-glycoprotein substrate P-glycoprotein I inhibitor P-glycoprotein II inhibitor
R Metformin 59.40 2.657 2.74 Yes No No
1 d-Lyxo-d-manno-nononic-1,4-lactone 22.72 1.15 0.33 Yes No No
2 Oleic acid 91.77 5.69 2.52 No No No
3 Cyclohexane, 1,1′-(2-methyl-1,3 propanediyl)bis 93.62 7.10 2.28 No No No
   Distribution
VDss (human) (log L/kg) Fraction unbound (human) BBB permeability CNS permeability   
R Metformin 0.33 0.88 0.80 4.24   
1 d-Lyxo-d-manno-nononic-1,4-lactone 0.03 0.85 1.3 4.31   
2 Oleic acid 0.57 0.046 0.18 1.65   
3 Cyclohexane, 1,1′-(2-methyl-1,3 propanediyl)bis 0.53 0.009 0.871 1.07   
   Metabolism
CYP2D6 substrate CYP3A4 substrate CYP1A2 inhibitor CYP2C19 inhibitor CYP2C9 inhibitor CYP3A4 inhibitor
R Metformin No No No No No No
1 d-Lyxo-d-manno-nononic-1,4-lactone No No No No No No
2 Oleic acid Yes Yes Yes No No No
3 Cyclohexane, 1,1′-(2-methyl-1,3 propanediyl)bis No Yes Yes No No No
   Excretion Toxicity
Total Clearance (log ml/min/kg) Renal OCT2 substrate Max. tolerated dose (log mg/kg/day) AMES toxicity Hepatotoxicity Skin sensitization
R Metformin 0.1 No 0.81 Yes No Yes
1 d-Lyxo-d-manno-nononic-1,4-lactone 0.82 No 1.92 No No No
2 Oleic acid 1.88 No 0.94 No Yes Yes
3 Cyclohexane, 1,1′-(2-methyl-1,3 propanediyl)bis 1.22 No 0.51 No No Yes