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

BMC Oral Health

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

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

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

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