NAV

Hexamethylene diamine

Identification

Generic Name
Hexamethylene diamine
DrugBank Accession Number
DB03260
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 116.2046
Monoisotopic: 116.131348522
Chemical Formula
C6H16N2
Synonyms
  • 1,6-diamino-n-hexane
  • 1,6-diaminohexane
  • 1,6-hexamethylenediamine
  • 1,6-hexanediamine
  • 1,6-hexylenediamine
  • diaminohexane
  • HEX-NH2
  • hexamethylene diamine
  • hexamethylenediamine
  • hexylenediamine
  • HMDA
External IDs
  • NCI-C61405
  • NSC-9257
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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

Adverse Effects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
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
Aliphatic acyclic compound / Hydrocarbon derivative / Organopnictogen compound / Primary aliphatic amine
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
alkane-alpha,omega-diamine (CHEBI:39618) / a small molecule (CPD-7992)
Affected organisms
Not Available

Chemical Identifiers

UNII
ZRA5J5B2QW
CAS number
124-09-4
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

References

General References
Not Available
PubChem Compound
16402
PubChem Substance
46507769
ChemSpider
13835579
BindingDB
50323740
ChEBI
39618
ChEMBL
CHEMBL303004
ZINC
ZINC000001543408
PDBe Ligand
16D
Wikipedia
Hexamethylenediamine
PDB Entries
1wog / 2qk9 / 3nip / 4bg1 / 4bgk / 4bgm / 4bhf / 4bhg / 4bhi / 4c5w

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount

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/MSsplash10-0ue9-8900000000-e2481d49feac8ca564b8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-3d17cdcc29a881e6f487
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-6c192d82029e88bc966c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-dc152bb6da9f7da65a15
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-e0efe69766a22ca9b002
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-05tf-9100000000-91504a79d634d477d911
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-127.4280608
predicted
DarkChem Lite v0.1.0
[M-H]-127.1873608
predicted
DarkChem Lite v0.1.0
[M-H]-127.3630608
predicted
DarkChem Lite v0.1.0
[M-H]-127.95446
predicted
DeepCCS 1.0 (2019)
[M+H]+128.2896608
predicted
DarkChem Lite v0.1.0
[M+H]+128.2274608
predicted
DarkChem Lite v0.1.0
[M+H]+128.4376608
predicted
DarkChem Lite v0.1.0
[M+H]+130.1198
predicted
DeepCCS 1.0 (2019)
[M+Na]+127.5841608
predicted
DarkChem Lite v0.1.0
[M+Na]+127.7391608
predicted
DarkChem Lite v0.1.0
[M+Na]+127.7846608
predicted
DarkChem Lite v0.1.0
[M+Na]+138.6685
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. 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
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 at June 13, 2005 13:24 / Updated at June 12, 2020 16:52