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Basic Information
Structure
ID
TCMI04750
Ingredient name
1-Tetradecene
Formula
C14H28
PubChem CID
14260
InChIKey
HFDVRLIODXPAHB-UHFFFAOYSA-N
IUPAC name
tetradec-1-ene
Canonical SMILES
CCCCCCCCCCCCC=C
Isomeric SMILES
CCCCCCCCCCCCC=C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
196.22
Volume
248.064
Density
0.791
nHA
0
nHD
0
nRot
11
nRing
0
MaxRing
0
nHet
0
Eye Irritation
0.974
fChar
0
nRig
1
Flexibility
11
Stereo Centers
0
TPSA
0
logS
-7.0
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)
196.22
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
0
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
7.0
No
Number of Rotatable Bonds (NumRotatableBonds)
11
Yes
Quantitative estimation of drug-likeness
:
0.303
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.083
H-HT
0.01
DILI
0.043
AMES
0.012
Rat Oral Acute Toxicity
0.032
FDAMDD
0.034
Skin Sensitization
0.958
Carcinogencity
0.078
Eye Corrosion
0.994
Eye Irritation
0.974
Respiratory Toxicity
0.352
Bioconcentration Factors
2.894
IGC50
5.253
LC50FM
LC50DM
5.283
NR-AR
0.04
NR-AR-LBD
0.003
NR-AhR
0.008
NR-Aromatase
0.014
NR-ER
0.336
NR-ER-LBD
0.036
NR-PPAR-gamma
0.101
SR-ARE
0.062
SR-ATAD5
0.011
SR-HSE
0.512
SR-MMP
0.061
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD07840
Epilepsy, Familial Temporal Lobe, 1
1.0035627771e-04
TCMD16968
Non-Specific Early-Onset Epileptic Encephalopathy
1.0699233411e-02
TCMD08491
Familial Epilepsies
1.1220658307e-03
TCMD20259
Reflex Epilepsy
1.1220658307e-03
TCMD10430
Hereditary Motor and Sensory Neuropathies
1.1535187825e-02
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