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Identification
NameButylamine
Accession NumberDB03659  (EXPT02080)
Typesmall molecule
Groupsexperimental
Description

Butylamine is an organic compound, specifically, an amine. This colourless liquid is one of the four isomeric amines of butane, the others being sec-butylamine, tert-butylamine and isobutylamine. At standard temperature and pressure, n-butylamine is a liquid having the fishy, ammonia-like odor common to amines. The liquid acquires a yellow colour upon storage in air. It is soluble in all organic solvents. [Wikipedia]

Structure
Thumb
Synonyms
SynonymLanguageCode
1-aminobutaneNot AvailableNot Available
1-butanamineNot AvailableNot Available
n-butylamineNot AvailableNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number109-73-9
WeightAverage: 73.1368
Monoisotopic: 73.089149357
Chemical FormulaC4H11N
InChI KeyInChIKey=HQABUPZFAYXKJW-UHFFFAOYSA-N
InChI
InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3
IUPAC Name
butan-1-amine
SMILES
CCCCN
Mass Specshow(7.17 KB)
Taxonomy
KingdomOrganic Compounds
SuperclassOrganonitrogen Compounds
ClassAmines
SubclassPolyamines
Direct parentPolyamines
Alternative parentsMonoalkylamines
Substituentsprimary aliphatic amine; primary amine
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
ToxicityOral rat LD50 is 366 mg/kg.
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 + 1.0
Blood Brain Barrier + 0.9587
Caco-2 permeable + 0.8242
P-glycoprotein substrate Non-substrate 0.6145
P-glycoprotein inhibitor I Non-inhibitor 0.9077
P-glycoprotein inhibitor II Non-inhibitor 0.9415
Renal organic cation transporter Non-inhibitor 0.7416
CYP450 2C9 substrate Non-substrate 0.8673
CYP450 2D6 substrate Substrate 0.6591
CYP450 3A4 substrate Non-substrate 0.7738
CYP450 1A2 substrate Non-inhibitor 0.6954
CYP450 2C9 substrate Non-inhibitor 0.9072
CYP450 2D6 substrate Non-inhibitor 0.7098
CYP450 2C19 substrate Non-inhibitor 0.8807
CYP450 3A4 substrate Non-inhibitor 0.9245
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8873
Ames test Non AMES toxic 0.9317
Carcinogenicity Carcinogens 0.5632
Biodegradation Ready biodegradable 0.8994
Rat acute toxicity 2.2694 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8976
hERG inhibition (predictor II) Non-inhibitor 0.8477
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Stateliquid
Experimental Properties
PropertyValueSource
melting point-49.1 °CPhysProp
boiling point77 °CPhysProp
water solubility1E+006 mg/L (at 20 °C)YALKOWSKY,SH & DANNENFELSER,RM (1992)
logP0.97HANSCH,C ET AL. (1995)
pKa10.8 (at 20 °C)PERRIN,DD (1965)
Predicted Properties
PropertyValueSource
water solubility8.07e+01 g/lALOGPS
logP0.85ALOGPS
logP0.7ChemAxon
logS0.04ALOGPS
pKa (strongest basic)10.21ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count1ChemAxon
hydrogen donor count1ChemAxon
polar surface area26.02ChemAxon
rotatable bond count2ChemAxon
refractivity23.79ChemAxon
polarizability9.66ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis Reference

Andrew P. Dunlop, “Bis(hydroxymethylfurfuryl)butylamine and method of preparation.” U.S. Patent US4219485, issued July, 1979.

US4219485
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound8007
PubChem Substance46508030
ChEBI43799
ChEMBL
HETLYT
WikipediaN-Butylamine
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSshow(76.7 KB)
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. Candidapepsin-2

Kind: protein

Organism: Yeast

Pharmacological action: unknown

Components

Name UniProt ID Details
Candidapepsin-2 P0DJ06 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 17:22