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Basic Information
Structure
ID
TCMI06868
Ingredient name
2,3-Dimethylhexane
Formula
C8H18
PubChem CID
11447
InChIKey
JXPOLSKBTUYKJB-UHFFFAOYSA-N
IUPAC name
2,3-dimethylhexane
Canonical SMILES
CCCC(C)C(C)C
Isomeric SMILES
CCCC(C)C(C)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
114.232
Volume
146.924
Density
0.777
nHA
0
nHD
0
nRot
3
nRing
0
MaxRing
0
nHet
0
Eye Irritation
0.992
fChar
0
nRig
0
Flexibility
inf
Stereo Centers
1
TPSA
0
logS
-4.0
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)
114.232
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
0
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
4.0
No
Number of Rotatable Bonds (NumRotatableBonds)
3
Yes
Quantitative estimation of drug-likeness
:
0.529
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.014
H-HT
0.023
DILI
0.193
AMES
0.009
Rat Oral Acute Toxicity
0.046
FDAMDD
0.023
Skin Sensitization
0.128
Carcinogencity
0.074
Eye Corrosion
0.988
Eye Irritation
0.992
Respiratory Toxicity
0.117
Bioconcentration Factors
2.349
IGC50
3.471
LC50FM
LC50DM
4.109
NR-AR
0.006
NR-AR-LBD
0.002
NR-AhR
0.006
NR-Aromatase
0.003
NR-ER
0.279
NR-ER-LBD
0.173
NR-PPAR-gamma
0.002
SR-ARE
0.013
SR-ATAD5
0.002
SR-HSE
0.02
SR-MMP
0.005
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD23490
Triple-Negative Breast Carcinoma
1.6965245959e-02
TCMD07605
Endometrial Carcinoma
1.7376995031e-02
TCMD09581
Glioma
1.8276560391e-02
TCMD19821
Ptosis
2.2958812732e-02
TCMD04447
Childhood Leukemia
2.4573092761e-02
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