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Identification
Name2-Butanol
Accession NumberDB02606  (EXPT02861)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number78-92-2
WeightAverage: 74.1216
Monoisotopic: 74.073164942
Chemical FormulaC4H10O
InChI KeyBTANRVKWQNVYAZ-SCSAIBSYSA-N
InChI
InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3/t4-/m1/s1
IUPAC Name
(2R)-butan-2-ol
SMILES
CC[C@@H](C)O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassAlcohols and Polyols
SubclassSecondary Alcohols
Direct parentSecondary Alcohols
Alternative parentsPolyamines
Substituentspolyamine
Classification descriptionThis compound belongs to the secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
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 + 0.9948
Blood Brain Barrier + 0.9709
Caco-2 permeable + 0.7523
P-glycoprotein substrate Non-substrate 0.7566
P-glycoprotein inhibitor I Non-inhibitor 0.9019
P-glycoprotein inhibitor II Non-inhibitor 0.9597
Renal organic cation transporter Non-inhibitor 0.9548
CYP450 2C9 substrate Non-substrate 0.8359
CYP450 2D6 substrate Non-substrate 0.8827
CYP450 3A4 substrate Non-substrate 0.7318
CYP450 1A2 substrate Non-inhibitor 0.6803
CYP450 2C9 substrate Non-inhibitor 0.9332
CYP450 2D6 substrate Non-inhibitor 0.932
CYP450 2C19 substrate Non-inhibitor 0.8283
CYP450 3A4 substrate Non-inhibitor 0.967
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9343
Ames test Non AMES toxic 0.8411
Carcinogenicity Carcinogens 0.7781
Biodegradation Ready biodegradable 0.8176
Rat acute toxicity 1.5604 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9301
hERG inhibition (predictor II) Non-inhibitor 0.9077
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point-114.7 °CPhysProp
boiling point99.5 °CPhysProp
water solubility1.81E+005 mg/L (at 25 °C)HEFTER,GT (1984A)
logP0.61HANSCH,C ET AL. (1995)
pKa17.6 (at 25 °C)SERJEANT,EP & DEMPSEY,B (1979)
Predicted Properties
PropertyValueSource
Water Solubility195.0ALOGPS
logP0.66ALOGPS
logP0.78ChemAxon
logS0.42ALOGPS
pKa (Strongest Acidic)17.69ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity21.95 m3·mol-1ChemAxon
Polarizability9.03 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis Reference

Udo Kraatz, Graham Holmwood, Dieter Berg, Manfred Plempel, “Process for the preparation of optically active azolyl-carbinol derivatives, optically active 2-(4chloro-phenoxymethyl)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)-2-butanol, prepared by this process and its use as an antimycotic.” U.S. Patent US4783538, issued February, 1982.

US4783538
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound84682
PubChem Substance46507541
ChemSpider6320
ChEBI35687
ChEMBL
HETSBT
Wikipedia2-Butanol
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. NADP-dependent isopropanol dehydrogenase

Kind: protein

Organism: Thermoanaerobacter brockii

Pharmacological action: unknown

Components

Name UniProt ID Details
NADP-dependent isopropanol dehydrogenase P14941 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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:18