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Table 4 The pharmacokinetic characteristics of potential natural compounds for RAS treatment

From: STAT1: a novel candidate biomarker and potential therapeutic target of the recurrent aphthous stomatitis

Molecule name MW AlogP Hdon Hacc OB (%) Caco-2 BBB DL FASA- TPSA RBN
Genistein 270.25 2.07 3 5 17.93 0.43 − 0.40 0.21 0.00 90.90 1
Daidzein 254.25 2.33 2 4 19.44 0.59 − 0.22 0.19 0.00 70.67 1
Kaempferol 286.25 1.77 4 6 41.88 0.26 − 0.55 0.24 0.00 111.1 1
Resveratrol 228.26 3.01 3 3 19.07 0.80 − 0.01 0.11 0.49 60.69 2
Rosmarinic acid 360.34 2.69 5 8 1.38 − 0.54 − 1.24 0.35 0.47 144.5 7
Triptolide 360.44 0.87 1 6 51.29 0.25 − 0.19 0.68 0.28 84.12 1
Quercetin 302.25 1.50 5 7 46.43 0.05 − 0.77 0.28 0.38 131.4 1
(-)-Epigallocatechin-3-gallate 458.40 2.89 8 11 55.09 − 0.57 − 1.70 0.77 0.37 197.4 4
  1. MW, molecular weight; AlogP, the critical for measuring hydrophobicity of molecule; Hdon and Hacc, the measures of the hydrogen-bonding ability of a molecule expressed in terms of number of possible hydrogen-bond donors and acceptors, respectively; OB, Oral bioavailability; Caco-2, the ingredients’ transport rates (nm/s) in Caco-2 monolayers to represent the intestinal epithelial permeability; BBB, blood–brain barrier; DL, drug-likeness, a qualitative concept used in drug design for an estimate on how “drug-like” a prospective compound is; FASA-, fractional water accessible surface area of all atoms with negative partial charge, can be used as drug-likeness evaluation for drug-like molecules; TPSA, a physico chemical property describing the polarity of molecules; RBN, description for molecular flexibility, the number of bonds which allow free rotation around themselves, and roughly proportional to molecular size for many “drug-like” compounds