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Basic Information
Structure
ID
TCMI25301
Ingredient name
Homovanillic acid
Formula
C9H10O4
PubChem CID
1738
InChIKey
QRMZSPFSDQBLIX-UHFFFAOYSA-N
IUPAC name
2-(4-hydroxy-3-methoxyphenyl)acetic acid
Canonical SMILES
COC1=C(C=CC(=C1)CC(=O)O)O
Isomeric SMILES
COC1=C(C=CC(=C1)CC(=O)O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
182.175
Volume
180.279
Density
1.01
nHA
4
nHD
2
nRot
3
nRing
1
MaxRing
6
nHet
4
Eye Irritation
0.962
fChar
0
nRig
7
Flexibility
0.429
Stereo Centers
0
TPSA
66.76
logS
0.0
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)
182.175
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
4
Yes
Number of Hydrogen Bond Donors (NumHDonors)
2
Yes
Wildman-Crippen LogP value (MolLogP)
1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
3
Yes
Quantitative estimation of drug-likeness
:
0.732
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.011
H-HT
0.086
DILI
0.854
AMES
0.147
Rat Oral Acute Toxicity
0.058
FDAMDD
0.012
Skin Sensitization
0.173
Carcinogencity
0.236
Eye Corrosion
0.902
Eye Irritation
0.962
Respiratory Toxicity
0.056
Bioconcentration Factors
0.443
IGC50
2.647
LC50FM
LC50DM
3.681
NR-AR
0.027
NR-AR-LBD
0.076
NR-AhR
0.214
NR-Aromatase
0.009
NR-ER
0.194
NR-ER-LBD
0.008
NR-PPAR-gamma
0.962
SR-ARE
0.055
SR-ATAD5
0.014
SR-HSE
0.097
SR-MMP
0.041
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD17141
Occipital Horn Syndrome
1.0023611093e-02
TCMD19304
Precursor T-Cell Lymphoblastic Leukemia-Lymphoma
1.0094040113e-03
TCMD11793
Immunosuppression
1.0115998126e-05
TCMD00929
Adult Solid Neoplasm
1.0125238472e-03
TCMD07070
Diverticulitis
1.0143862693e-03
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