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Basic Information
Structure
ID
TCMI30340
Ingredient name
Octadecanal
Formula
C18H36O
PubChem CID
12533
InChIKey
FWWQKRXKHIRPJY-UHFFFAOYSA-N
IUPAC name
octadecanal
Canonical SMILES
CCCCCCCCCCCCCCCCCC=O
Isomeric SMILES
CCCCCCCCCCCCCCCCCC=O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
343.21
Volume
370.288
Density
0.927
nHA
4
nHD
0
nRot
9
nRing
3
MaxRing
9
nHet
4
Eye Irritation
0.108
fChar
0
nRig
18
Flexibility
0.5
Stereo Centers
0
TPSA
38.77
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)
343.21
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
4
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
4.0
No
Number of Rotatable Bonds (NumRotatableBonds)
9
Yes
Quantitative estimation of drug-likeness
:
0.638
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.858
H-HT
0.156
DILI
0.708
AMES
0.007
Rat Oral Acute Toxicity
0.027
FDAMDD
0.193
Skin Sensitization
0.957
Carcinogencity
0.595
Eye Corrosion
0.011
Eye Irritation
0.108
Respiratory Toxicity
0.451
Bioconcentration Factors
2.31
IGC50
4.925
LC50FM
LC50DM
5.647
NR-AR
0.124
NR-AR-LBD
0.039
NR-AhR
0.903
NR-Aromatase
0.377
NR-ER
0.872
NR-ER-LBD
0.011
NR-PPAR-gamma
0.008
SR-ARE
0.878
SR-ATAD5
0.966
SR-HSE
0.466
SR-MMP
0.262
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD03540
Carbon Tetrachloride Poisoning
1.0029134366e-02
TCMD11451
Ichthyosiform Erythroderma, Congenital
1.0041207662e-02
TCMD15693
Muscle Neoplasms
1.0041207662e-02
TCMD15275
Mitochondrial Trifunctional Protein Deficiency
1.0065228481e-05
TCMD09567
Glaucoma, Suspect
1.0079748977e-02
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