|
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
