Identification
Name1,6-Diaminohexane
Accession NumberDB03260  (EXPT00049)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs NCI-C61405 / NSC-9257
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
Categories
UNIIZRA5J5B2QW
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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Agmatinase, putativeProteinunknownNot AvailableDeinococcus radiodurans (strain ATCC 13939 / DSM 20539 / JCM 16871 / LMG 4051 / NBRC 15346 / NCIMB 9279 / R1 / VKM B-1422)Q9RZ04 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility23.4 mg/mLALOGPS
logP0.27ALOGPS
logP0.044ChemAxon
logS-0.7ALOGPS
pKa (Strongest Basic)10.51ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.04 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity36.58 m3·mol-1ChemAxon
Polarizability15.18 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9051
Blood Brain Barrier+0.8222
Caco-2 permeable+0.8343
P-glycoprotein substrateNon-substrate0.5814
P-glycoprotein inhibitor INon-inhibitor0.959
P-glycoprotein inhibitor IINon-inhibitor0.7959
Renal organic cation transporterNon-inhibitor0.6136
CYP450 2C9 substrateNon-substrate0.9032
CYP450 2D6 substrateSubstrate0.5095
CYP450 3A4 substrateNon-substrate0.8504
CYP450 1A2 substrateNon-inhibitor0.8484
CYP450 2C9 inhibitorNon-inhibitor0.9071
CYP450 2D6 inhibitorNon-inhibitor0.9517
CYP450 2C19 inhibitorNon-inhibitor0.908
CYP450 3A4 inhibitorNon-inhibitor0.951
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8999
Ames testNon AMES toxic0.9133
CarcinogenicityNon-carcinogens0.5746
BiodegradationNot ready biodegradable0.5764
Rat acute toxicity2.3268 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7989
hERG inhibition (predictor II)Non-inhibitor0.829
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-Bsplash10-001i-9000000000-c85b1ab3c5c1532becccView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-001i-9000000000-1eb8493bdcfab1196a0eView in MoNA
GC-MSGC-MS Spectrum - EI-Bsplash10-001i-9000000000-85f5487a61acc057e55cView in MoNA
GC-MSGC-MS Spectrum - CI-Bsplash10-014i-1900000000-81aad6b83772d1699a44View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentMonoalkylamines
Alternative ParentsOrganopnictogen compounds / Hydrocarbon derivatives
SubstituentsOrganopnictogen compound / Hydrocarbon derivative / Primary aliphatic amine / Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptorsalkane-alpha,omega-diamine (CHEBI:39618 ) / a small molecule (CPD-7992 )

Targets

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
General Function:
Metal ion binding
Specific Function:
Not Available
Gene Name:
Not Available
Uniprot ID:
Q9RZ04
Uniprot Name:
Agmatinase, putative
Molecular Weight:
32522.645 Da
Drug created on June 13, 2005 07:24 / Updated on September 01, 2017 11:02