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Basic Information
Structure
ID
TCMI09820
Ingredient name
p-Coumaraldehyde
Formula
C9H8O2
PubChem CID
641301
InChIKey
CJXMVKYNVIGQBS-OWOJBTEDSA-N
IUPAC name
(E)-3-(4-hydroxyphenyl)prop-2-enal
Canonical SMILES
C1=CC(=CC=C1C=CC=O)O
Isomeric SMILES
C1=CC(=CC=C1/C=C/C=O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
148.16
Volume
160.062
Density
0.925
nHA
2
nHD
1
nRot
2
nRing
1
MaxRing
6
nHet
2
Eye Irritation
0.995
fChar
0
nRig
8
Flexibility
0.25
Stereo Centers
0
TPSA
37.3
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)
148.16
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
2
Yes
Quantitative estimation of drug-likeness
:
0.511
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.036
H-HT
0.113
DILI
0.123
AMES
0.485
Rat Oral Acute Toxicity
0.471
FDAMDD
0.056
Skin Sensitization
0.927
Carcinogencity
0.819
Eye Corrosion
0.933
Eye Irritation
0.995
Respiratory Toxicity
0.75
Bioconcentration Factors
0.843
IGC50
4.054
LC50FM
LC50DM
4.845
NR-AR
0.037
NR-AR-LBD
0.251
NR-AhR
0.071
NR-Aromatase
0.022
NR-ER
0.892
NR-ER-LBD
0.391
NR-PPAR-gamma
0.008
SR-ARE
0.582
SR-ATAD5
0.777
SR-HSE
0.016
SR-MMP
0.394
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD19888
Pulmonary Immaturity
1.1801240651e-04
TCMD11794
Impaired cognition
1.2187061916e-02
TCMD10139
Hemochromatosis
1.2633678658e-02
TCMD23374
Transient Refractive Change
1.5861741397e-04
TCMD14799
Metal Metabolism Disorder
1.7304764051e-03
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