TCMPGID44243
BASIC INFORMATION
Ingredient name:
3-(3,4-dihydroxyphenyl)prop-2-enoate
Source database:
HIT2.0
Canonical SMILES:
OC(=O)C=Cc1ccc(c(c1)O)O
Isomeric SMILES:
c1(cc(c(cc1)O)O)/C=C/C(=O)O
InChI:
InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/p-1
InChIKey:
QAIPRVGONGVQAS-UHFFFAOYSA-M
IUPAC name:
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
Molecular formula:
Molecular weight:
180.159
Physicochemical property:
LogS = -2.546, LogD = 0.531, LogP = 1.01
Structure
CROSS REFERENCES
MEDICINAL CHEMISTRY
QED:
0.472
SAscore:
2.035
Fsp3:
0.0
MCE-18:
7.0
NPscore:
1.124
Lipinski Rule:
Accepted
Pfizer Rule:
Accepted
GSK Rule:
Accepted
Golden Triangle:
Rejected
PAINS:
1 alert(s)
ALARM NMR Rule:
2 alert(s)
BMS Rule:
0 alert(s)
Chelator Rule:
1 alert(s)
ADMET PROPERTIES
Absorption
Caco-2 Permeability:
-4.959
MDCK Permeability:
6.05e-06
Pgp-inhibitor:
0.0
Pgp-substrate:
0.051
F20%:
0.931
F30%:
0.995
HIA:
0.014
Distribution
PPB:
66.73%
BBB Penetration:
0.049
VD:
0.374
Fu:
13.92%
Metabolism
CYP1A2 inhibitor:
0.068
CYP1A2 substrate:
0.055
CYP2C19 inhibitor:
0.035
CYP2C19 substrate:
0.042
CYP2C9 inhibitor:
0.146
CYP2C9 substrate:
0.53
CYP2D6 inhibitor:
0.044
CYP2D6 substrate:
0.174
CYP3A4 inhibitor:
0.068
CYP3A4 substrate:
0.021
Excretion
CL:
9.936
T1/2:
0.922
Toxicity
hERG Blockers:
0.006
H-HT:
0.812
DILI:
0.842
AMES Toxicity:
0.184
Rat Oral Acute Toxicity:
0.266
FDAMDD:
0.015
Skin Sensitization:
0.913
Carcinogencity:
0.362
Eye Corrosion:
0.86
Eye Irritation:
0.984
Respiratory Toxicity:
0.392
Environmental Toxicity
Bioconcentration Factors:
0.463
IGC50:
3.386
LC50FM:
4.064
LC50DM:
4.506
Tox21 Pathway
NR-AR:
0.793
NR-AR-LBD:
0.624
NR-AhR:
0.556
NR-Aromatase:
0.02
NR-ER:
0.511
NR-ER-LBD:
0.613
NR-PPAR-gamma:
0.355
SR-ARE:
0.803
SR-ATAD5:
0.75
SR-HSE:
0.178
SR-MMP:
0.162
SR-p53:
0.418
Toxicophore Rules
Acute Toxicity Rule:
2 alert(s)
Genotoxic Carcinogenicity Rule:
0 alert(s)
NonGenotoxic Carcinogenicity Rule:
1 alert(s)
Skin Sensitization Rule:
7 alert(s)
NonBiodegradable Rule:
1 alert(s)
SureChEMBL Rule:
0 alert(s)
Related Herbs
Dev Tool
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