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Basic Information
Structure
ID
TCMI02755
Ingredient name
2-Methoxycinnamaldehyde
Formula
C10H10O2
PubChem CID
641298
InChIKey
KKVZAVRSVHUSPL-GQCTYLIASA-N
IUPAC name
(E)-3-(2-methoxyphenyl)prop-2-enal
Canonical SMILES
COC1=CC=CC=C1C=CC=O
Isomeric SMILES
COC1=CC=CC=C1/C=C/C=O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
162.07
Volume
177.358
Density
0.914
nHA
2
nHD
0
nRot
3
nRing
1
MaxRing
6
nHet
2
Eye Irritation
0.994
fChar
0
nRig
8
Flexibility
0.375
Stereo Centers
0
TPSA
26.3
logS
-3.0
logP
logD
2.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
162.07
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
2.0
No
Number of Rotatable Bonds (NumRotatableBonds)
3
Yes
Quantitative estimation of drug-likeness
:
0.501
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.035
H-HT
0.042
DILI
0.136
AMES
0.745
Rat Oral Acute Toxicity
0.07
FDAMDD
0.049
Skin Sensitization
0.929
Carcinogencity
0.881
Eye Corrosion
0.928
Eye Irritation
0.994
Respiratory Toxicity
0.884
Bioconcentration Factors
1.095
IGC50
3.903
LC50FM
LC50DM
4.767
NR-AR
0.024
NR-AR-LBD
0.116
NR-AhR
0.065
NR-Aromatase
0.055
NR-ER
0.51
NR-ER-LBD
0.079
NR-PPAR-gamma
0.072
SR-ARE
0.06
SR-ATAD5
0.575
SR-HSE
0.017
SR-MMP
0.03
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD09145
Fusariosis
1.0022219689e-02
TCMD09770
Gonadal Disorders
1.0026824161e-05
TCMD16649
Neurogenic Inflammation
1.0031522425e-05
TCMD14984
Micropapillary carcinoma
1.0035627771e-04
TCMD08187
Essential Hypertension
1.0046702552e-02
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