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Table 4 Predicted ADMET properties of compound 28, designed compounds and vemurafenib

From: Docking-based strategy to design novel flavone-based arylamides as potent V600E-BRAF inhibitors with prediction of their drug-likeness and ADMET properties

  Absorption Distribution Metabolism Excretion Toxicity
Substrate Inhibitor    
CYP     
ID Intestinal absorption VDss (human) BBB permeability CNS permeability 2D6 3A4 1A2 2C19 2C9 2D6 3A4 Total clearance AMES toxicity
  Numeric (%absorbed) Numeric (log L kg−1) Numeric (log BB) Numeric (log PS)     (yes/no)     Numeric (log mL min−1 kg−1) (yes/no)
28 100.000 − 0.713 − 0.761 − 2.010 No Yes Yes Yes Yes No Yes 0.013 No
N1 84.745 − 0.420 − 1.512 − 2.130 No Yes No Yes Yes No Yes 0.162 No
N2 84.490 − 1.086 − 1.034 − 3.285 No Yes No Yes Yes No Yes 0.288 Yes
N3 77.682 − 1.174 − 1.819 − 3.279 No Yes No No Yes No Yes 0.118 No
Vem 98.853 − 0.445 − 1.647 − 3.463 No Yes No Yes Yes No Yes 0.132 No
  1. VDss volume of distribution, BBB blood–brain barrier, CNS central nervous system, CYP cytochrome P