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Basic Information
Structure
ID
TCMI06136
Ingredient name
16-Octadecenal
Formula
C18H34O
PubChem CID
5367668
InChIKey
WTQUVMLIINDJCS-NSCUHMNNSA-N
IUPAC name
(E)-octadec-16-enal
Canonical SMILES
CC=CCCCCCCCCCCCCCCC=O
Isomeric SMILES
C/C=C/CCCCCCCCCCCCCCC=O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
266.26
Volume
323.402
Density
0.823
nHA
1
nHD
0
nRot
15
nRing
0
MaxRing
0
nHet
1
Eye Irritation
0.948
fChar
0
nRig
2
Flexibility
7.5
Stereo Centers
0
TPSA
17.07
logS
-6.0
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)
266.26
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
7.0
No
Number of Rotatable Bonds (NumRotatableBonds)
15
Yes
Quantitative estimation of drug-likeness
:
0.195
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.214
H-HT
0.02
DILI
0.056
AMES
0.012
Rat Oral Acute Toxicity
0.009
FDAMDD
0.203
Skin Sensitization
0.981
Carcinogencity
0.07
Eye Corrosion
0.994
Eye Irritation
0.948
Respiratory Toxicity
0.968
Bioconcentration Factors
2.667
IGC50
5.489
LC50FM
LC50DM
6.023
NR-AR
0.008
NR-AR-LBD
0.003
NR-AhR
0.027
NR-Aromatase
0.247
NR-ER
0.476
NR-ER-LBD
0.008
NR-PPAR-gamma
0.257
SR-ARE
0.282
SR-ATAD5
0.004
SR-HSE
0.855
SR-MMP
0.503
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD19299
Precursor Cell Lymphoblastic Leukemia Lymphoma
1.0040391642e-02
TCMD19456
Primary malignant neoplasm of lung
1.0210814643e-03
TCMD20828
Rosacea
1.0873988970e-02
TCMD10954
Hyperinsulinism
1.0877787116e-02
TCMD19304
Precursor T-Cell Lymphoblastic Leukemia-Lymphoma
1.0922563164e-02
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