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Basic Information
Structure
ID
TCMI10678
Ingredient name
3-Phenylpropanal
Formula
C9H10O
PubChem CID
7707
InChIKey
YGCZTXZTJXYWCO-UHFFFAOYSA-N
IUPAC name
3-phenylpropanal
Canonical SMILES
C1=CC=C(C=C1)CCC=O
Isomeric SMILES
C1=CC=C(C=C1)CCC=O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
134.178
Volume
153.908
Density
0.871
nHA
1
nHD
0
nRot
3
nRing
1
MaxRing
6
nHet
1
Eye Irritation
0.995
fChar
0
nRig
7
Flexibility
0.429
Stereo Centers
0
TPSA
17.07
logS
-2.0
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)
134.178
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
3
Yes
Quantitative estimation of drug-likeness
:
0.576
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.13
H-HT
0.071
DILI
0.049
AMES
0.509
Rat Oral Acute Toxicity
0.022
FDAMDD
0.069
Skin Sensitization
0.962
Carcinogencity
0.3
Eye Corrosion
0.983
Eye Irritation
0.995
Respiratory Toxicity
0.872
Bioconcentration Factors
0.754
IGC50
3.244
LC50FM
LC50DM
4.357
NR-AR
0.011
NR-AR-LBD
0.016
NR-AhR
0.051
NR-Aromatase
0.018
NR-ER
0.647
NR-ER-LBD
0.01
NR-PPAR-gamma
0.049
SR-ARE
0.04
SR-ATAD5
0.03
SR-HSE
0.011
SR-MMP
0.018
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
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P_value
TCMD18171
Parkinsonism
1.0053370608e-02
TCMD19390
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1.0061837720e-02
TCMD03590
Carcinoma of urinary bladder, invasive
1.0110888655e-02
TCMD03823
Cartilage-hair hypoplasia
1.0259299684e-02
TCMD02882
Bipolar I disorder
1.0467103123e-02
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