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Basic Information
Structure
ID
TCMI11590
Ingredient name
4-Hydroxycinnamamide
Formula
C9H9NO2
PubChem CID
16637983
InChIKey
DSMLJOHWFORNLY-ZZXKWVIFSA-N
IUPAC name
(E)-3-(4-hydroxyphenyl)prop-2-enamide
Canonical SMILES
C1=CC(=CC=C1C=CC(=O)N)O
Isomeric SMILES
C1=CC(=CC=C1/C=C/C(=O)N)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
163.176
Volume
171.059
Density
0.953
nHA
3
nHD
3
nRot
2
nRing
1
MaxRing
6
nHet
3
Eye Irritation
0.988
fChar
0
nRig
8
Flexibility
0.25
Stereo Centers
0
TPSA
63.32
logS
-2.0
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)
163.176
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
3
Yes
Number of Hydrogen Bond Donors (NumHDonors)
3
Yes
Wildman-Crippen LogP value (MolLogP)
1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
2
Yes
Quantitative estimation of drug-likeness
:
0.636
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.071
H-HT
0.087
DILI
0.682
AMES
0.229
Rat Oral Acute Toxicity
0.104
FDAMDD
0.033
Skin Sensitization
0.858
Carcinogencity
0.713
Eye Corrosion
0.343
Eye Irritation
0.988
Respiratory Toxicity
0.102
Bioconcentration Factors
0.548
IGC50
3.219
LC50FM
LC50DM
4.304
NR-AR
0.127
NR-AR-LBD
0.196
NR-AhR
0.12
NR-Aromatase
0.011
NR-ER
0.738
NR-ER-LBD
0.361
NR-PPAR-gamma
0.011
SR-ARE
0.771
SR-ATAD5
0.92
SR-HSE
0.069
SR-MMP
0.195
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD02593
Basal Cell Neoplasm
1.0829154945e-03
TCMD14248
Malignant Squamous Cell Neoplasm
1.1515976765e-02
TCMD02585
Basal Cell Cancer
1.2913333030e-03
TCMD16198
Neointimal hyperplasia
1.3142806478e-02
TCMD03027
Bone Cancer
2.1225956516e-04
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