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Basic Information
Structure
ID
TCMI14582
Ingredient name
Octatriene, dimethyl-
Formula
C10H16
PubChem CID
6434062
InChIKey
PMRMCTRIVCIICU-LQPGMRSMSA-N
IUPAC name
(3E,5E)-3,7-dimethylocta-1,3,5-triene
Canonical SMILES
CC(C)C=CC=C(C)C=C
Isomeric SMILES
CC(C)/C=C/C=C(\C)/C=C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
136.23
Volume
173.607
Density
0.784
nHA
0
nHD
0
nRot
3
nRing
0
MaxRing
0
nHet
0
Eye Irritation
0.993
fChar
0
nRig
3
Flexibility
1
Stereo Centers
0
TPSA
0
logS
-3.0
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)
136.23
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)
3
Yes
Quantitative estimation of drug-likeness
:
0.522
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.011
H-HT
0.119
DILI
0.161
AMES
0.054
Rat Oral Acute Toxicity
0.086
FDAMDD
0.357
Skin Sensitization
0.563
Carcinogencity
0.613
Eye Corrosion
0.975
Eye Irritation
0.993
Respiratory Toxicity
0.949
Bioconcentration Factors
2.726
IGC50
3.845
LC50FM
LC50DM
5.282
NR-AR
0.005
NR-AR-LBD
0.003
NR-AhR
0.004
NR-Aromatase
0.003
NR-ER
0.122
NR-ER-LBD
0.679
NR-PPAR-gamma
0.006
SR-ARE
0.723
SR-ATAD5
0.012
SR-HSE
0.51
SR-MMP
0.01
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD01924
arteriovenous malformations
1.0035345397e-02
TCMD15424
Motion Sickness
1.0035345397e-02
TCMD05028
clear cell adenocarcinoma
1.0299920233e-03
TCMD03578
Carcinoma of bladder
1.0450768004e-03
TCMD22996
Thiamine Deficiency Disease
1.0606083992e-04
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