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Identification
NameButan-1-Ol
Accession NumberDB02145  (EXPT00068)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number71-36-3
WeightAverage: 74.1216
Monoisotopic: 74.073164942
Chemical FormulaC4H10O
InChI KeyInChIKey=LRHPLDYGYMQRHN-UHFFFAOYSA-N
InChI
InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
IUPAC Name
butan-1-ol
SMILES
CCCCO
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganonitrogen Compounds
ClassAmines
SubclassPolyamines
Direct parentPolyamines
Alternative parentsPrimary Alcohols
Substituentsalcohol
Classification descriptionThis compound belongs to the polyamines. These are compounds containing more than one amine group.
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 + 0.9975
Blood Brain Barrier + 0.9671
Caco-2 permeable + 0.7735
P-glycoprotein substrate Non-substrate 0.6911
P-glycoprotein inhibitor I Non-inhibitor 0.9271
P-glycoprotein inhibitor II Non-inhibitor 0.9763
Renal organic cation transporter Non-inhibitor 0.9056
CYP450 2C9 substrate Non-substrate 0.7943
CYP450 2D6 substrate Non-substrate 0.8739
CYP450 3A4 substrate Non-substrate 0.7518
CYP450 1A2 substrate Non-inhibitor 0.5346
CYP450 2C9 substrate Non-inhibitor 0.9197
CYP450 2D6 substrate Non-inhibitor 0.9353
CYP450 2C19 substrate Non-inhibitor 0.9112
CYP450 3A4 substrate Non-inhibitor 0.9519
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9359
Ames test Non AMES toxic 0.9323
Carcinogenicity Non-carcinogens 0.5097
Biodegradation Ready biodegradable 0.9561
Rat acute toxicity 1.6978 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.914
hERG inhibition (predictor II) Non-inhibitor 0.9084
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point-89.8 °CPhysProp
boiling point117.7 °CPhysProp
water solubility6.32E+004 mg/L (at 25 °C)TEWARI,YB ET AL. (1982)
logP0.88HANSCH,C ET AL. (1995)
pKa16.1 (at 25 °C)SERJEANT,EP & DEMPSEY,B (1979)
Predicted Properties
PropertyValueSource
water solubility1.58e+02 g/lALOGPS
logP0.84ALOGPS
logP0.81ChemAxon
logS0.33ALOGPS
pKa (strongest acidic)16.95ChemAxon
pKa (strongest basic)-1.9ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count1ChemAxon
hydrogen donor count1ChemAxon
polar surface area20.23ChemAxon
rotatable bond count2ChemAxon
refractivity22.13ChemAxon
polarizability9.21ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
Spectra
References
Synthesis Reference

Howard H. Chou, Jay D. Keasling, “Host Cells and Methods for Producing 3-Methyl-2-buten-1-ol, 3-Methyl-3-buten-1-ol, and 3-Methyl-butan-1-ol.” U.S. Patent US20100205855, issued August 19, 2010.

US20100205855
General ReferenceNot Available
External Links
ResourceLink
KEGG DrugD03200
KEGG CompoundC06142
PubChem Compound263
PubChem Substance46507086
ChemSpider258
ChEBI28885
ChEMBL
HET1BO
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Haloalkane dehalogenase

Kind: protein

Organism: Pseudomonas paucimobilis

Pharmacological action: unknown

Components

Name UniProt ID Details
Haloalkane dehalogenase P51698 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 17:17