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Basic Information
Structure
ID
TCMI08087
Ingredient name
2-Methyl-2-butanol
Formula
C5H12O
PubChem CID
6405
InChIKey
MSXVEPNJUHWQHW-UHFFFAOYSA-N
IUPAC name
2-methylbutan-2-ol
Canonical SMILES
CCC(C)(C)O
Isomeric SMILES
CCC(C)(C)O
Physicochemical Property
Property
Value
Property
Value
Property
Value
Molecular Weight (MW)
88.15
Volume
103.827
Density
0.848
nHA
1
nHD
1
nRot
1
nRing
0
MaxRing
0
nHet
1
Eye Irritation
0.994
fChar
0
nRig
0
Flexibility
inf
Stereo Centers
0
TPSA
20.23
logS
0.0
logP
logD
1.0
Drug-likeness
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term
Value
Judgment
The average molecular weight (MolWt)
88.15
No
Number of Hydrogen Bond Acceptors (NumHAcceptors)
1
Yes
Number of Hydrogen Bond Donors (NumHDonors)
1
Yes
Wildman-Crippen LogP value (MolLogP)
1.0
No
Number of Rotatable Bonds (NumRotatableBonds)
1
Yes
Quantitative estimation of drug-likeness
:
0.51
Toxicity
Property
Value
Property
Value
Property
Value
hERG Blockers
0.021
H-HT
0.02
DILI
0.054
AMES
0.009
Rat Oral Acute Toxicity
0.029
FDAMDD
0.02
Skin Sensitization
0.142
Carcinogencity
0.384
Eye Corrosion
0.984
Eye Irritation
0.994
Respiratory Toxicity
0.017
Bioconcentration Factors
0.437
IGC50
1.645
LC50FM
LC50DM
1.407
NR-AR
0.005
NR-AR-LBD
0.002
NR-AhR
0.011
NR-Aromatase
0.003
NR-ER
0.227
NR-ER-LBD
0.009
NR-PPAR-gamma
0.002
SR-ARE
0.019
SR-ATAD5
0.003
SR-HSE
0.004
SR-MMP
0.008
Related Targets
Related Chinese Medicinal Materials
Related Diseases
ID
Disease
P_value
TCMD04376
Childhood Ataxia with Central Nervous System Hypomyelinization
1.0105186393e-02
TCMD07155
Dubin-Johnson Syndrome
1.0624263313e-05
TCMD10416
Hereditary Leiomyomatosis and Renal Cell Cancer
1.0772769067e-02
TCMD05231
Color blindness
1.1459375348e-02
TCMD23409
Treatment related acute myeloid leukaemia
1.2164800141e-02
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