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Table 4 The ADMET parameters of polyphenols from M. fruticosa spp. brachycalyx via pkcsm software

From: LC-ESI-tandem MS and in silico ADMET analysis of polyphenols from Rhus coriaria L. and Micromeria fruticosa (L.) Druce ssp. brachycalyx P. H. Davis

  Hexose polymer 5-O-Caffeoylquinic acid Caffeic acid Kaempferol-3-O-glucuronide Rutin Malonyl-caffeoyl-quinic acid 6,8-Dimethoxy-7-hydroxycoumarin Shikimoyl-hexose
Absorption
Water solubility (log mol/L)  − 1.381  − 2.449  − 2.33  − 2.866  − 2.892  − 2.965  − 2.458  − 0.214
Caco2 permeability (log Pc cm/s)  − 0.359  − 0.84 0.634  − 0.884  − 0.949  − 0.744 0.378  − 0.481
Intestinal absorption (% A) 30.68 36.38 69.41 25.17 23.45 8.338 95.59 6.657
Skin permeability (log Kp)  − 2.913  − 2.735  − 2.722  − 2.735  − 2.735  − 2.735  − 2.945  − 2.747
P-glycoprotein substrate No Yes No Yes Yes Yes No Yes
P-glycoprotein I inhibitor No No No No No No No No
P-glycoprotein II inhibitor No No No No No No No No
Distribution
VDssa  − 0.069 0.581  − 1.098 1.295 1.663 0.147  − 0.354 0.283
Fraction unbound 0.891 0.658 0.529 0.28 0.187 0.43 0.316 0.663
BBB permeabilityb (log BB)  − 0.895  − 1.407  − 0.647  − 1.441  − 1.899  − 2.069  − 0.377  − 1.051
CNS permeabilityc (log PS)  − 3.359  − 3.856  − 2.608  − 3.955  − 5.178  − 3.71  − 2.473  − 5.681
Metabolism
CYP2D6 substrate No No No No No No No No
CYP3A4 substrate No No No No No No No No
CYP1A2 inhibitor No No No No No No Yes No
CYP2C19 inhibitor No No No No No No No No
CYP2C9 inhibitor No No No No No No No No
CYP2D6 inhibitor No No No No No No No No
CYP3A4 inhibitor No No No No No No No No
Excretion
Total clearance (log ml/min/kg) 0.907 0.307 0.508 0.503  − 0.369  − 0.036 0.713 1.524
Renal OCT2 substrate No No No No No No No No
Toxicity
AMES toxicity No No No No No No No No
Max. tolerated dose (log mg/kg/day) 1.865  − 0.134 1.145 0.46 0.452 1.029 0.56 1.208
hERG I inhibitor No No No No No No No No
hERG II inhibitor No No No No Yes No No No
Oral rat acuted Toxicity 0.955 1.973 2.383 2.513 2.491 2.389 2.326 1.958
Oral rat chronice Toxicity 3.553 2.982 2.092 4.641 3.673 3.756 1.825 4.068
Hepatotoxicity No No No No No No No No
Skin sensitization No No No No No No No No
T. Pyriformis toxicity (log µg/L) 0.285 0.285 0.293 0.285 0.285 0.285 0.431 0.285
Minnow toxicity (log mM) 5.494 5.741 2.246 6.898 7.677 5.661 1.862 5.541
  1. aVolume of Distribution (log L/kg)
  2. bBBB (blood–brain barrier)
  3. cCNS (central nervous system)
  4. dOral rat acute toxicity unit is (mol/kg) and these values are lethal dose, 50% (LD50)
  5. eOral rat chronic toxicity unit is (log mg/kg bw/day)