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Basic Information
Structure
ID
TCMI21427
Ingredient name
(2E,4E)-2,4-Decadienoic acid
Formula
C10H16O2
PubChem CID
5282782
InChIKey
YKHVVNDSWHSBPA-BLHCBFLLSA-N
IUPAC name
(2E,4E)-deca-2,4-dienoic acid
Canonical SMILES
CCCCCC=CC=CC(=O)O
Isomeric SMILES
CCCCC/C=C/C=C/C(=O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
168.12
Volume
191.187
Density
0.879
nHA
2
nHD
1
nRot
6
nRing
0
MaxRing
0
nHet
2
Eye Irritation
0.992
fChar
0
nRig
3
Flexibility
2
Stereo Centers
0
TPSA
37.3
logS
-3.0
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)
168.12
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
2
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
6
Yes
Quantitative estimation of drug-likeness
:
0.376
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.01
H-HT
0.595
DILI
0.359
AMES
0.027
Rat Oral Acute Toxicity
0.021
FDAMDD
0.014
Skin Sensitization
0.923
Carcinogencity
0.117
Eye Corrosion
0.974
Eye Irritation
0.992
Respiratory Toxicity
0.923
Bioconcentration Factors
0.42
IGC50
3.545
LC50FM
LC50DM
3.992
NR-AR
0.007
NR-AR-LBD
0.004
NR-AhR
0.007
NR-Aromatase
0.007
NR-ER
0.217
NR-ER-LBD
0.025
NR-PPAR-gamma
0.035
SR-ARE
0.837
SR-ATAD5
0.012
SR-HSE
0.08
SR-MMP
0.009
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD01151
Alcoholic Liver Diseases
1.0008767659e-03
TCMD02872
Binge-Eating Disorder
1.0026308431e-02
TCMD00331
Activated Protein C Resistance
1.0047237412e-04
TCMD18790
Pituitary Adenoma
1.0065480258e-04
TCMD14306
Manganese Poisoning
1.0095144386e-05
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