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Identification
Name2-Methyl-2-Propanol
Accession NumberDB03900  (EXPT03021)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 74.1216
Monoisotopic: 74.073164942
Chemical FormulaC4H10O
InChI KeyInChIKey=DKGAVHZHDRPRBM-UHFFFAOYSA-N
InChI
InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3
IUPAC Name
2-methylpropan-2-ol
SMILES
CC(C)(C)O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassAlcohols and Polyols
SubclassTertiary Alcohols
Direct parentTertiary Alcohols
Alternative parentsPolyamines
Substituentspolyamine
Classification descriptionThis compound belongs to the tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.9862
Blood Brain Barrier + 0.978
Caco-2 permeable + 0.6881
P-glycoprotein substrate Non-substrate 0.7704
P-glycoprotein inhibitor I Non-inhibitor 0.9371
P-glycoprotein inhibitor II Non-inhibitor 0.9509
Renal organic cation transporter Non-inhibitor 0.9401
CYP450 2C9 substrate Non-substrate 0.8001
CYP450 2D6 substrate Non-substrate 0.8739
CYP450 3A4 substrate Non-substrate 0.5945
CYP450 1A2 substrate Non-inhibitor 0.9045
CYP450 2C9 substrate Non-inhibitor 0.9071
CYP450 2D6 substrate Non-inhibitor 0.9568
CYP450 2C19 substrate Non-inhibitor 0.9231
CYP450 3A4 substrate Non-inhibitor 0.9391
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9253
Ames test Non AMES toxic 0.9518
Carcinogenicity Carcinogens 0.7451
Biodegradation Not ready biodegradable 0.8245
Rat acute toxicity 1.4633 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9788
hERG inhibition (predictor II) Non-inhibitor 0.93
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.54e+02 g/lALOGPS
logP0.7ALOGPS
logP0.54ChemAxon
logS0.32ALOGPS
pKa (strongest acidic)18.09ChemAxon
pKa (strongest basic)-1.4ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count1ChemAxon
hydrogen donor count1ChemAxon
polar surface area20.23ChemAxon
rotatable bond count0ChemAxon
refractivity22.07ChemAxon
polarizability8.94ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound6386
PubChem Substance46507480
HETTBU
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Ribonuclease pancreatic

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Ribonuclease pancreatic P07998 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

2. Triosephosphate isomerase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Triosephosphate isomerase P60174 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

3. Methionine aminopeptidase 2

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Methionine aminopeptidase 2 P50579 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

4. Biphenyl-2,3-diol 1,2-dioxygenase

Kind: protein

Organism: Burkholderia xenovorans (strain LB400)

Pharmacological action: unknown

Components

Name UniProt ID Details
Biphenyl-2,3-diol 1,2-dioxygenase P47228 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

5. Calmodulin

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Calmodulin P62158 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:23