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Basic Information
Structure
ID
TCMI03883
Ingredient name
1,6-Octadiene
Formula
C8H14
PubChem CID
5362817
InChIKey
RJUCIROUEDJQIB-GQCTYLIASA-N
IUPAC name
(6E)-octa-1,6-diene
Canonical SMILES
CC=CCCCC=C
Isomeric SMILES
C/C=C/CCCC=C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
110.2
Volume
141.651
Density
0.777
nHA
0
nHD
0
nRot
4
nRing
0
MaxRing
0
nHet
0
Eye Irritation
0.993
fChar
0
nRig
2
Flexibility
2
Stereo Centers
0
TPSA
0
logS
-4.0
logP
logD
3.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
110.2
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
0
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
3.0
No
Number of Rotatable Bonds (NumRotatableBonds)
4
Yes
Quantitative estimation of drug-likeness
:
0.385
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.009
H-HT
0.031
DILI
0.016
AMES
0.009
Rat Oral Acute Toxicity
0.017
FDAMDD
0.164
Skin Sensitization
0.944
Carcinogencity
0.103
Eye Corrosion
0.992
Eye Irritation
0.993
Respiratory Toxicity
0.205
Bioconcentration Factors
2.476
IGC50
3.438
LC50FM
LC50DM
5.378
NR-AR
0.005
NR-AR-LBD
0.004
NR-AhR
0.009
NR-Aromatase
0.006
NR-ER
0.069
NR-ER-LBD
0.007
NR-PPAR-gamma
0.003
SR-ARE
0.054
SR-ATAD5
0.008
SR-HSE
0.813
SR-MMP
0.044
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD03584
Carcinoma of Male Breast
1.0242811352e-02
TCMD12402
Invasive Lobular Breast Carcinoma
1.1220464562e-02
TCMD08087
Erythroblastosis
1.1979718778e-02
TCMD07309
Early gastric cancer
1.2237707590e-02
TCMD00914
Adult Pilocytic Astrocytoma
1.2760984293e-02
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