1,6-Diaminohexane

Identification

Name
1,6-Diaminohexane
Accession Number
DB03260  (EXPT00049)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NCI-C61405 / NSC-9257
Categories
UNII
ZRA5J5B2QW
CAS number
Not Available
Weight
Average: 116.2046
Monoisotopic: 116.131348522
Chemical Formula
C6H16N2
InChI Key
NAQMVNRVTILPCV-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

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAgmatinase, putativeNot AvailableDeinococcus radiodurans (strain ATCC 13939 / DSM 20539 / JCM 16871 / LMG 4051 / NBRC 15346 / NCIMB 9279 / R1 / VKM B-1422)
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
16402
PubChem Substance
46507769
ChemSpider
13835579
BindingDB
50323740
ChEBI
39618
ChEMBL
CHEMBL303004
HET
16D
PDB Entries
1wog / 2qk9 / 3nip / 4bg1 / 4bgk / 4bgm / 4bhf / 4bhg / 4bhi / 4c5w

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not 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
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - EI-BGC-MSsplash10-001i-9000000000-c85b1ab3c5c1532beccc
GC-MS Spectrum - EI-BGC-MSsplash10-001i-9000000000-1eb8493bdcfab1196a0e
GC-MS Spectrum - EI-BGC-MSsplash10-001i-9000000000-85f5487a61acc057e55c
GC-MS Spectrum - CI-BGC-MSsplash10-014i-1900000000-81aad6b83772d1699a44
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Amines
Direct Parent
Monoalkylamines
Alternative Parents
Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Organopnictogen compound / Hydrocarbon derivative / Primary aliphatic amine / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
alkane-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 December 01, 2017 15:10