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Basic Information
Structure
ID
TCMI01808
Ingredient name
Homoveratric acid
Formula
C10H12O4
PubChem CID
7139
InChIKey
WUAXWQRULBZETB-UHFFFAOYSA-N
IUPAC name
2-(3,4-dimethoxyphenyl)acetic acid
Canonical SMILES
COC1=C(C=C(C=C1)CC(=O)O)OC
Isomeric SMILES
COC1=C(C=C(C=C1)CC(=O)O)OC
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
196.07
Volume
197.575
Density
0.992
nHA
4
nHD
1
nRot
4
nRing
1
MaxRing
6
nHet
4
Eye Irritation
0.809
fChar
0
nRig
7
Flexibility
0.571
Stereo Centers
0
TPSA
55.76
logS
-2.0
logP
logD
3.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
196.07
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
4
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
4
Yes
Quantitative estimation of drug-likeness
:
0.789
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.011
H-HT
0.211
DILI
0.862
AMES
0.015
Rat Oral Acute Toxicity
0.029
FDAMDD
0.014
Skin Sensitization
0.129
Carcinogencity
0.118
Eye Corrosion
0.806
Eye Irritation
0.809
Respiratory Toxicity
0.035
Bioconcentration Factors
0.45
IGC50
2.199
LC50FM
LC50DM
3.258
NR-AR
0.139
NR-AR-LBD
0.098
NR-AhR
0.05
NR-Aromatase
0.015
NR-ER
0.111
NR-ER-LBD
0.007
NR-PPAR-gamma
0.963
SR-ARE
0.035
SR-ATAD5
0.017
SR-HSE
0.112
SR-MMP
0.016
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD13469
Liver and Intrahepatic Biliary Tract Carcinoma
1.0037195410e-03
TCMD17099
Obesity
1.0088051439e-02
TCMD04800
Chronic lung disease
1.0105624995e-03
TCMD04321
Chemically-Induced Liver Toxicity
1.0125451295e-04
TCMD10319
Hepatitis, Toxic
1.0125451295e-04
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