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Table 3 The ADMET parameters of polyphenols from R. coriaria 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

  Galloyl hexoside Malvidin-3,5-diglucoside Galloyl dihexoside Syringic acid Galloyl-di-O-hexoside Gallic acid Tricetin Syringic acid-O-hexoside Quinic acid
Absorption
Water solubility (log mol/L)  − 1.89  − 2.866  − 2.705  − 2.223  − 2.895  − 2.56  − 3.028  − 2.501  − 0.911
Caco2 permeability (log Pc cm/s)  − 0.795  − 1.345  − 0.866 0.495  − 1.682  − 0.081  − 0.272  − 0.485  − 0.418
Intestinal absorption (% A) 37.36 0 0 73.08 15.64 43.37 78.37 25.25 21.667
Skin Permeability (log Kp)  − 2.735  − 2.735  − 2.735  − 2.735  − 2.735  − 2.735  − 2.735  − 2.735  − 2.735
P-glycoprotein substrate No Yes Yes Yes Yes No Yes Yes No
P-glycoprotein I inhibitor No No No No No No No No No
P-glycoprotein II inhibitor No No No No No No No No No
Distribution
VDssa 0.517 1.205  − 0.058  − 1.443 1.614  − 1.855 0.932  − 0.782  − 0.817
Fraction unbound 0.818 0.247 0.428 0.601 0.347 0.617 0.208 0.645 0.737
BBB permeabilityb (log BB)  − 1.616  − 2.459  − 1.665  − 0.191  − 2.435  − 1.102  − 1.38  − 1.434  − 1.085
CNS permeabilityc (log PS)  − 4.465  − 5.358  − 7.028  − 2.701  − 4.668  − 3.74  − 3.557  − 4.147  − 4.399
Metabolism
CYP2D6 substrate No No No No No No No No Yes
CYP3A4 substrate No No No No No No No No No
CYP1A2 inhibitor No No No No No No Yes No No
CYP2C19 inhibitor No No No No No No No No No
CYP2C9 inhibitor No No No No No No No No No
CYP2D6 inhibitor No No No No No No No No No
CYP3A4 inhibitor No No No No No No No No No
Excretion
Total clearance (log ml/min/kg) 0.512  − 0.077 0.535 0.646 0.47 0.518 0.513 0.646 0.639
Renal OCT2 substrate No No No No No No No No No
Toxicity
AMES toxicity No No No No No No No No No
Maximum tolerated dosed 0.22 0.468 0.2 1.374 0.453 0.7 0.545 1.168 2.148
hERG I inhibitor No No No No No No No No No
hERG II inhibitor No Yes Yes No Yes No No No No
Oral rat acutee Toxicity 2.414 2.5 2.493 2.157 2.505 2.218 2.421 2.389 1.539
Oral rat chronicf Toxicity 4.092 4.843 5.701 2.415 4.675 3.06 2.551 3.718 3.433
Hepatotoxicity No No No No No No No Yes No
Skin Sensitization No No No No No No No No No
T. Pyriformis toxicity (log µg/L) 0.285 0.285 0.285 0.281 0.285 0.285 0.31 0.285 0.285
Minnow toxicity (log mM) 6.856 8.253 6.19 2.554 8.255 3.188 4.09 6.404 3.812
  1. aVolume of Distribution (log L/kg)
  2. bBBB (Blood–brain barrier)
  3. cCNS (Central nervous system)
  4. dMaximum tolerated dose unit is (log mg/kg/day)
  5. eOral rat acute toxicity unit is (mol/kg) and these values are lethal dose, 50% (LD50)
  6. fOral rat chronic toxicity unit is (log mg/kg bw/day)