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Basic Information
Structure
ID
TCMI01384
Ingredient name
2,4-Decadienal
Formula
C10H16O
PubChem CID
5283349
InChIKey
JZQKTMZYLHNFPL-BLHCBFLLSA-N
IUPAC name
(2E,4E)-deca-2,4-dienal
Canonical SMILES
CCCCCC=CC=CC=O
Isomeric SMILES
CCCCC/C=C/C=C/C=O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
152.23
Volume
182.397
Density
0.834
nHA
1
nHD
0
nRot
6
nRing
0
MaxRing
0
nHet
1
Eye Irritation
0.991
fChar
0
nRig
3
Flexibility
2
Stereo Centers
0
TPSA
17.07
logS
-3.0
logP
logD
3.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
152.23
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
6
Yes
Quantitative estimation of drug-likeness
:
0.247
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.049
H-HT
0.526
DILI
0.034
AMES
0.576
Rat Oral Acute Toxicity
0.949
FDAMDD
0.878
Skin Sensitization
0.976
Carcinogencity
0.626
Eye Corrosion
0.946
Eye Irritation
0.991
Respiratory Toxicity
0.931
Bioconcentration Factors
1.513
IGC50
4.865
LC50FM
LC50DM
5.994
NR-AR
0.007
NR-AR-LBD
0.004
NR-AhR
0.009
NR-Aromatase
0.042
NR-ER
0.065
NR-ER-LBD
0.006
NR-PPAR-gamma
0.004
SR-ARE
0.923
SR-ATAD5
0.008
SR-HSE
0.814
SR-MMP
0.046
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD04432
Childhood Hepatocellular Carcinoma
1.0010943600e-03
TCMD19570
Proliferative vitreoretinopathy
1.0010943600e-03
TCMD09783
Gonorrhea
1.0058065019e-04
TCMD12416
Inverted Papilloma
1.0096192933e-06
TCMD18126
Parathyroid Adenoma
1.0122842801e-05
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