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Basic Information
Structure
ID
TCMI15529
Ingredient name
9,17-Octadecadienal
Formula
C18H32O
PubChem CID
6431297
InChIKey
RXORHYFDDNAOQS-MDZDMXLPSA-N
IUPAC name
(9E)-octadeca-9,17-dienal
Canonical SMILES
C=CCCCCCCC=CCCCCCCCC=O
Isomeric SMILES
C=CCCCCCC/C=C/CCCCCCCC=O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
264.25
Volume
320.765
Density
0.824
nHA
1
nHD
0
nRot
15
nRing
0
MaxRing
0
nHet
1
Eye Irritation
0.958
fChar
0
nRig
3
Flexibility
5
Stereo Centers
0
TPSA
17.07
logS
-5.0
logP
logD
4.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
264.25
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
6.0
No
Number of Rotatable Bonds (NumRotatableBonds)
15
Yes
Quantitative estimation of drug-likeness
:
0.201
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.17
H-HT
0.024
DILI
0.018
AMES
0.018
Rat Oral Acute Toxicity
0.009
FDAMDD
0.215
Skin Sensitization
0.985
Carcinogencity
0.129
Eye Corrosion
0.995
Eye Irritation
0.958
Respiratory Toxicity
0.96
Bioconcentration Factors
2.941
IGC50
5.35
LC50FM
LC50DM
5.979
NR-AR
0.013
NR-AR-LBD
0.003
NR-AhR
0.033
NR-Aromatase
0.083
NR-ER
0.684
NR-ER-LBD
0.011
NR-PPAR-gamma
0.596
SR-ARE
0.45
SR-ATAD5
0.02
SR-HSE
0.93
SR-MMP
0.834
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD19390
Primary biliary cirrhosis
1.0025336803e-02
TCMD14144
Malignant neoplasm of esophagus
1.0160117806e-02
TCMD21305
Septicemia
1.0846916647e-02
TCMD05883
Coronary Arteriosclerosis
1.0881819617e-02
TCMD16436
Neuroblastoma
1.1098092972e-02
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