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Basic Information
Structure
ID
TCMI08233
Ingredient name
Isobutane
Formula
C4H10
PubChem CID
6360
InChIKey
NNPPMTNAJDCUHE-UHFFFAOYSA-N
IUPAC name
2-methylpropane
Canonical SMILES
CC(C)C
Isomeric SMILES
CC(C)C
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
58.124
Volume
77.74
Density
0.747
nHA
0
nHD
0
nRot
0
nRing
0
MaxRing
0
nHet
0
Eye Irritation
0.994
fChar
0
nRig
0
Flexibility
0
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)
58.124
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)
0
Yes
Quantitative estimation of drug-likeness
:
0.397
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.012
H-HT
0.036
DILI
0.048
AMES
0.011
Rat Oral Acute Toxicity
0.047
FDAMDD
0.043
Skin Sensitization
0.197
Carcinogencity
0.497
Eye Corrosion
0.988
Eye Irritation
0.994
Respiratory Toxicity
0.156
Bioconcentration Factors
1.016
IGC50
2.257
LC50FM
LC50DM
3.246
NR-AR
0.003
NR-AR-LBD
0.002
NR-AhR
0.015
NR-Aromatase
0.003
NR-ER
0.15
NR-ER-LBD
0.013
NR-PPAR-gamma
0.003
SR-ARE
0.013
SR-ATAD5
0.003
SR-HSE
0.011
SR-MMP
0.003
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD00680
Adenoid Cystic Carcinoma
1.0103843123e-02
TCMD21170
Secondary malignant neoplasm of lung
1.0118919896e-02
TCMD00907
Adult Oligodendroglioma
1.0228852401e-02
TCMD21098
Seasonal Affective Disorder
1.0228852401e-02
TCMD10402
Hereditary gingival fibromatosis
1.0357766192e-02
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