You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on DrugBank.
Identification
NamePentane-1,5-Diamine
Accession NumberDB03854  (EXPT02275)
Typesmall molecule
Groupsexperimental
Description

A foul-smelling diamine formed by bacterial decarboxylation of lysine. [PubChem]

Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 102.1781
Monoisotopic: 102.115698458
Chemical FormulaC5H14N2
InChI KeyVHRGRCVQAFMJIZ-UHFFFAOYSA-N
InChI
InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2
IUPAC Name
pentane-1,5-diamine
SMILES
NCCCCCN
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 + 0.9051
Blood Brain Barrier + 0.8222
Caco-2 permeable + 0.8343
P-glycoprotein substrate Non-substrate 0.5814
P-glycoprotein inhibitor I Non-inhibitor 0.959
P-glycoprotein inhibitor II Non-inhibitor 0.7959
Renal organic cation transporter Non-inhibitor 0.6136
CYP450 2C9 substrate Non-substrate 0.9032
CYP450 2D6 substrate Substrate 0.5095
CYP450 3A4 substrate Non-substrate 0.8504
CYP450 1A2 substrate Non-inhibitor 0.8484
CYP450 2C9 substrate Non-inhibitor 0.9071
CYP450 2D6 substrate Non-inhibitor 0.9517
CYP450 2C19 substrate Non-inhibitor 0.908
CYP450 3A4 substrate Non-inhibitor 0.951
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8999
Ames test Non AMES toxic 0.9133
Carcinogenicity Non-carcinogens 0.5746
Biodegradation Not ready biodegradable 0.5764
Rat acute toxicity 2.3268 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.7989
hERG inhibition (predictor II) Non-inhibitor 0.829
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility8.91e+01 g/lALOGPS
logP-0.27ALOGPS
logP-0.4ChemAxon
logS-0.06ALOGPS
pKa (strongest basic)10.51ChemAxon
physiological charge2ChemAxon
hydrogen acceptor count2ChemAxon
hydrogen donor count2ChemAxon
polar surface area52.04ChemAxon
rotatable bond count4ChemAxon
refractivity31.98ChemAxon
polarizability13.11ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraGC-MSMS/MSLC-MS1D NMR2D NMR
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound273
PubChem Substance46508984
ChEBI18127
ChEMBL
HETN2P
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. 2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
2-C-methyl-D-erythritol 4-phosphate cytidylyltransferase Q46893 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
comments powered by Disqus
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:22