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Basic Information
Structure
ID
TCMI11725
Ingredient name
4-Methylheptane
Formula
C8H18
PubChem CID
11512
InChIKey
CHBAWFGIXDBEBT-UHFFFAOYSA-N
IUPAC name
4-methylheptane
Canonical SMILES
CCCC(C)CCC
Isomeric SMILES
CCCC(C)CCC
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
114.23
Volume
146.924
Density
0.777
nHA
0
nHD
0
nRot
4
nRing
0
MaxRing
0
nHet
0
Eye Irritation
0.991
fChar
0
nRig
0
Flexibility
inf
Stereo Centers
0
TPSA
0
logS
-5.0
logP
logD
5.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
114.23
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
0
Yes
Number of Hydrogen Bond Donors (NumHDonors)
0
Yes
Wildman-Crippen LogP value (MolLogP)
5.0
No
Number of Rotatable Bonds (NumRotatableBonds)
4
Yes
Quantitative estimation of drug-likeness
:
0.526
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.039
H-HT
0.021
DILI
0.128
AMES
0.006
Rat Oral Acute Toxicity
0.092
FDAMDD
0.02
Skin Sensitization
0.327
Carcinogencity
0.07
Eye Corrosion
0.992
Eye Irritation
0.991
Respiratory Toxicity
0.222
Bioconcentration Factors
2.697
IGC50
4.122
LC50FM
LC50DM
4.207
NR-AR
0.02
NR-AR-LBD
0.002
NR-AhR
0.006
NR-Aromatase
0.004
NR-ER
0.191
NR-ER-LBD
0.037
NR-PPAR-gamma
0.004
SR-ARE
0.018
SR-ATAD5
0.003
SR-HSE
0.076
SR-MMP
0.006
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD14148
Malignant neoplasm of gallbladder
1.0285392162e-02
TCMD14181
Malignant neoplasm of pancreas
1.0694486518e-02
TCMD14112
Malignant mesothelioma
1.0943782838e-02
TCMD17911
Pancreatic carcinoma
1.1267021064e-02
TCMD05105
Cocaine Abuse
1.1994435029e-03
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