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Basic Information
Structure
ID
TCMI03141
Ingredient name
cis-p-Coumaric acid
Formula
C9H8O3
PubChem CID
1549106
InChIKey
NGSWKAQJJWESNS-UTCJRWHESA-N
IUPAC name
(Z)-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)
164.05
Volume
168.852
Density
0.972
nHA
3
nHD
2
nRot
2
nRing
1
MaxRing
6
nHet
3
Eye Irritation
0.99
fChar
0
nRig
8
Flexibility
0.25
Stereo Centers
0
TPSA
57.53
logS
-1.0
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)
164.05
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
3
Yes
Number of Hydrogen Bond Donors (NumHDonors)
2
Yes
Wildman-Crippen LogP value (MolLogP)
2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
2
Yes
Quantitative estimation of drug-likeness
:
0.651
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.009
H-HT
0.518
DILI
0.559
AMES
0.013
Rat Oral Acute Toxicity
0.365
FDAMDD
0.007
Skin Sensitization
0.38
Carcinogencity
0.077
Eye Corrosion
0.434
Eye Irritation
0.99
Respiratory Toxicity
0.43
Bioconcentration Factors
0.345
IGC50
2.989
LC50FM
LC50DM
3.675
NR-AR
0.067
NR-AR-LBD
0.004
NR-AhR
0.024
NR-Aromatase
0.004
NR-ER
0.136
NR-ER-LBD
0.007
NR-PPAR-gamma
0.001
SR-ARE
0.5
SR-ATAD5
0.015
SR-HSE
0.021
SR-MMP
0.039
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD21190
Secondary Neoplasm
1.0332739759e-02
TCMD13978
Malaria
1.0345487228e-02
TCMD20384
Renal fibrosis
1.0393860005e-03
TCMD09504
Giardiasis
1.0420157798e-02
TCMD02485
Balkan Nephropathy
1.0425642398e-02
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