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Table 4 Computational parameters for ADME profile and toxicity risks of compounds isolated from Malagasy medicinal plants traditionally used to treat cancer

From: In silico studies on the interaction of four cytotoxic compounds with angiogenesis target protein HIF-1α and human androgen receptor and their ADMET properties

Property Parameters Compounds
1 2 3 4
Absorption Water solubility(log mol/L) − 3.803 − 3.671 − 6.596 − 6.131
  Caco2 permeability(log Papp in 10–6 cm/s) 1.038 1.283 1.111 0.761
  Intestinal absorption (human) (% Absorbed) 89.82 73.349 98.351 98.371
  Skin Permeability (log Kp) − 2.968 − 3.179 − 2.202 − 3.04
  P-glycoprotein substrate(Yes/No) Yes Yes No No
  P-glycoprotein I inhibitor(Yes/No) Yes Yes Yes Yes
  P-glycoprotein II inhibitor No No No Yes
Distribution VDss (human)(log L/kg) 0.032 0.349 1.105 -0.122
  Fraction unbound (human) 0.137 0.128 0 0
  BBB permeability (log BB) − 0.211 − 0.427 0.749 − 0.104
  CNS permeability (log PS) − 2.858 − 3.279 − 1.341 − 1.249
Metabolism CYP2D6 substrate No No No No
  CYP3A4 substrate No No Yes Yes
  CYP1A2 inhibitor No No Yes No
  CYP2C19 inhibitor No No Yes No
  CYP2C9 inhibitor No No Yes No
  CYP2D6 inhibitor No No No No
  CYP3A4 inhibitor Yes No No No
Excretion Total clearance 0.398 0.074 0.226 − 0.026
  Renal OCT2 substrate No No Yes No
Toxicity AMES toxicity Yes No No No
  Max. tolerated dose (human)(log mg/kg/day) − 0.103 − 0.461 0.701 − 0.026
  hERG I inhibitor No No No No
  hERG II inhibitor No No No No
  Oral Rat Acute Toxicity (LD50)(mol/kg) 2.228 2.388 2.178 3.054
  Oral Rat Chronic Toxicity (LOAEL)(log mg/kg_bw/day) 1.735 2.133 1.009 2.1
  Hepatotoxicity Yes No No No
  Skin Sensitization No No No No
  T. Pyriformis toxicity(log ug/L) 0.389 0.313 1.689 0.333
  Minnow toxicity (log mM) 1.897 0.57 − 1.007 − 1.493