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Basic Information
Structure
ID
TCMI20095
Ingredient name
cis-4-tetradecenoic acid
Formula
C14H26O2
PubChem CID
5312399
InChIKey
CUVLOCDGQCUQSI-KHPPLWFESA-N
IUPAC name
(Z)-tetradec-4-enoic acid
Canonical SMILES
CCCCCCCCCC=CCCC(=O)O
Isomeric SMILES
CCCCCCCCC/C=C\CCC(=O)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
426.39
Volume
490.807
Density
0.869
nHA
1
nHD
1
nRot
5
nRing
5
MaxRing
18
nHet
1
Eye Irritation
0.121
fChar
0
nRig
23
Flexibility
0.217
Stereo Centers
10
TPSA
20.23
logS
-7.0
logP
logD
6.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
426.39
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
8.0
No
Number of Rotatable Bonds (NumRotatableBonds)
5
Yes
Quantitative estimation of drug-likeness
:
0.441
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.949
H-HT
0.176
DILI
0.805
AMES
0.007
Rat Oral Acute Toxicity
0.147
FDAMDD
0.042
Skin Sensitization
0.932
Carcinogencity
0.311
Eye Corrosion
0.454
Eye Irritation
0.121
Respiratory Toxicity
0.838
Bioconcentration Factors
2.087
IGC50
4.727
LC50FM
LC50DM
5.432
NR-AR
0.986
NR-AR-LBD
0.978
NR-AhR
0
NR-Aromatase
0.217
NR-ER
0.751
NR-ER-LBD
0.723
NR-PPAR-gamma
0.007
SR-ARE
0.107
SR-ATAD5
0.029
SR-HSE
0.119
SR-MMP
0.517
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD20466
Respiratory Distress Syndrome, Newborn
1.0022303695e-02
TCMD10898
Hypercholesterolemia, Familial
1.0032521161e-02
TCMD20817
Rod-Cone Dystrophy
1.0032521161e-02
TCMD14130
Malignant neoplasm of breast
1.0225070558e-05
TCMD21604
Skin Carcinogenesis
1.0338139117e-02
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