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Identification
Name1,6-Diaminohexane
Accession NumberDB03260  (EXPT00049)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 116.2046
Monoisotopic: 116.131348522
Chemical FormulaC6H16N2
InChI KeyNAQMVNRVTILPCV-UHFFFAOYSA-N
InChI
InChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2
IUPAC Name
hexane-1,6-diamine
SMILES
NCCCCCCN
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 solubility2.34e+01 g/lALOGPS
logP0.27ALOGPS
logP0.044ChemAxon
logS-0.7ALOGPS
pKa (strongest basic)10.51ChemAxon
physiological charge2ChemAxon
hydrogen acceptor count2ChemAxon
hydrogen donor count2ChemAxon
polar surface area52.04ChemAxon
rotatable bond count5ChemAxon
refractivity36.58ChemAxon
polarizability15.18ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound16402
PubChem Substance46507769
ChEBI39618
ChEMBL
HET16D
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Agmatinase, putative

Kind: protein

Organism: Deinococcus radiodurans (strain ATCC 13939 / DSM 20539 / JCM 16871 / LMG 4051 / NBRC 15346 / NCIMB 9279 / R1 / VKM B-1422)

Pharmacological action: unknown

Components

Name UniProt ID Details
Agmatinase, putative Q9RZ04 Details
Comments
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:20