You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on DrugBank.
Identification
NameAmylamine
Accession NumberDB02045  (EXPT00510)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number110-58-7
WeightAverage: 87.1634
Monoisotopic: 87.104799421
Chemical FormulaC5H13N
InChI KeyDPBLXKKOBLCELK-UHFFFAOYSA-N
InChI
InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3
IUPAC Name
pentan-1-amine
SMILES
CCCCCN
Mass SpecNot Available
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
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 + 0.9964
Blood Brain Barrier + 0.9689
Caco-2 permeable + 0.7847
P-glycoprotein substrate Non-substrate 0.5107
P-glycoprotein inhibitor I Non-inhibitor 0.9058
P-glycoprotein inhibitor II Non-inhibitor 0.908
Renal organic cation transporter Non-inhibitor 0.7049
CYP450 2C9 substrate Non-substrate 0.8558
CYP450 2D6 substrate Substrate 0.6346
CYP450 3A4 substrate Non-substrate 0.7464
CYP450 1A2 substrate Inhibitor 0.5268
CYP450 2C9 substrate Non-inhibitor 0.9254
CYP450 2D6 substrate Non-inhibitor 0.7007
CYP450 2C19 substrate Non-inhibitor 0.8783
CYP450 3A4 substrate Non-inhibitor 0.8921
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8255
Ames test Non AMES toxic 0.9318
Carcinogenicity Carcinogens 0.5325
Biodegradation Ready biodegradable 0.7835
Rat acute toxicity 2.2883 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8811
hERG inhibition (predictor II) Non-inhibitor 0.6832
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point-55 °CPhysProp
boiling point104.3 °CPhysProp
water solubility1E+006 mg/L (at 20 °C)RIDDICK,JA ET AL. (1986)
logP1.49HANSCH,C ET AL. (1995)
pKa10.6 (at 25 °C)PERRIN,DD (1965)
Predicted Properties
PropertyValueSource
water solubility1.80e+01 g/lALOGPS
logP1.39ALOGPS
logP1.14ChemAxon
logS-0.69ALOGPS
pKa (strongest basic)10.21ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count1ChemAxon
hydrogen donor count1ChemAxon
polar surface area26.02ChemAxon
rotatable bond count3ChemAxon
refractivity28.39ChemAxon
polarizability11.68ChemAxon
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 Compound8060
PubChem Substance46504924
ChemSpider7769
HETAML
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Trypsin-1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Trypsin-1 P07477 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

Comments
comments powered by Disqus
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:17