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Basic Information
Structure
ID
TCMI30712
Ingredient name
p-coumaric acid
Formula
C9H8O3
PubChem CID
637542
InChIKey
NGSWKAQJJWESNS-ZZXKWVIFSA-N
IUPAC name
(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
Canonical SMILES
C1=CC(=CC=C1C=CC(=O)O)O
Isomeric SMILES
C1=CC(=CC=C1/C=C/C(=O)O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
164.16
Volume
168.852
Density
0.972
nHA
3
nHD
2
nRot
2
nRing
1
MaxRing
6
nHet
3
Eye Irritation
0.993
fChar
0
nRig
8
Flexibility
0.25
Stereo Centers
0
TPSA
57.53
logS
-3.0
logP
logD
1.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
164.16
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
3
Yes
Number of Hydrogen Bond Donors (NumHDonors)
2
Yes
Wildman-Crippen LogP value (MolLogP)
1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
2
Yes
Quantitative estimation of drug-likeness
:
0.651
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.01
H-HT
0.727
DILI
0.806
AMES
0.036
Rat Oral Acute Toxicity
0.081
FDAMDD
0.012
Skin Sensitization
0.868
Carcinogencity
0.276
Eye Corrosion
0.913
Eye Irritation
0.993
Respiratory Toxicity
0.225
Bioconcentration Factors
0.441
IGC50
3.302
LC50FM
LC50DM
4.01
NR-AR
0.611
NR-AR-LBD
0.721
NR-AhR
0.126
NR-Aromatase
0.022
NR-ER
0.62
NR-ER-LBD
0.391
NR-PPAR-gamma
0.092
SR-ARE
0.788
SR-ATAD5
0.798
SR-HSE
0.065
SR-MMP
0.153
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD14048
Malignant Gastric Germ Cell Tumor
1.0049665115e-05
TCMD14772
Metabolic Diseases
1.0064976343e-09
TCMD17268
oligodendroglioma
1.0065796358e-02
TCMD22902
Temporomandibular Joint Disorders
1.0098216047e-02
TCMD17978
Pancytopenia
1.0120417599e-08
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