NAV

N-Dimethyl-Lysine

Identification

Generic Name
N-Dimethyl-Lysine
DrugBank Accession Number
DB03362
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 174.2407
Monoisotopic: 174.13682783
Chemical Formula
C8H18N2O2
Synonyms
Not Available
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
Not Available
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
Not Available

Interactions

Drug Interactions
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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
L-alpha-amino acids
Alternative Parents
Medium-chain fatty acids / Amino fatty acids / Trialkylamines / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives
show 1 more
Substituents
Aliphatic acyclic compound / Amine / Amino acid / Amino fatty acid / Carbonyl group / Carboxylic acid / Fatty acid / Fatty acyl / Hydrocarbon derivative / L-alpha-amino acid
show 12 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
non-proteinogenic L-alpha-amino acid, L-lysine derivative (CHEBI:43997)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
XXEWFEBMSGLYBY-ZETCQYMHSA-N
InChI
InChI=1S/C8H18N2O2/c1-10(2)6-4-3-5-7(9)8(11)12/h7H,3-6,9H2,1-2H3,(H,11,12)/t7-/m0/s1
IUPAC Name
(2S)-2-amino-6-(dimethylamino)hexanoic acid
SMILES
[H][C@](N)(CCCCN(C)C)C(O)=O

References

General References
Not Available
PubChem Compound
193344
PubChem Substance
46508331
ChemSpider
167778
ChEBI
43997
ZINC
ZINC000002579066
PDBe Ligand
MLY
PDB Entries
132l / 1guw / 1i84 / 1iv8 / 1kna / 1lln / 1m8q / 1mvw / 1o18 / 1o19 …
show 321 more

Clinical Trials

Clinical Trials
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 Solubility170.0 mg/mLALOGPS
logP-1.6ALOGPS
logP-2.7Chemaxon
logS-0.01ALOGPS
pKa (Strongest Acidic)2.84Chemaxon
pKa (Strongest Basic)9.98Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area66.56 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity47.88 m3·mol-1Chemaxon
Polarizability19.87 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8261
Blood Brain Barrier+0.6657
Caco-2 permeable-0.581
P-glycoprotein substrateSubstrate0.7045
P-glycoprotein inhibitor INon-inhibitor0.9759
P-glycoprotein inhibitor IINon-inhibitor0.9676
Renal organic cation transporterNon-inhibitor0.8616
CYP450 2C9 substrateNon-substrate0.8441
CYP450 2D6 substrateNon-substrate0.6988
CYP450 3A4 substrateNon-substrate0.6123
CYP450 1A2 substrateNon-inhibitor0.8842
CYP450 2C9 inhibitorNon-inhibitor0.9388
CYP450 2D6 inhibitorNon-inhibitor0.945
CYP450 2C19 inhibitorNon-inhibitor0.9616
CYP450 3A4 inhibitorNon-inhibitor0.9006
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9969
Ames testNon AMES toxic0.8589
CarcinogenicityNon-carcinogens0.8514
BiodegradationNot ready biodegradable0.7517
Rat acute toxicity1.7865 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9812
hERG inhibition (predictor II)Non-inhibitor0.9005
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
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0abc-9100000000-41255d563e866d5cb7f3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-2900000000-0a9dd7598eadb17cba5f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-6792d5d1a725821d7224
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-06zi-9300000000-c6802c1f19a6b5f8bc17
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-2900000000-6caf198d276f49325141
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-2c45ee3a3304266f5253
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05gi-9000000000-0288c8965e98b9221386
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]-147.0554405
predicted
DarkChem Lite v0.1.0
[M-H]-135.91563
predicted
DeepCCS 1.0 (2019)
[M+H]+147.9796405
predicted
DarkChem Lite v0.1.0
[M+H]+138.78282
predicted
DeepCCS 1.0 (2019)
[M+Na]+147.5742405
predicted
DarkChem Lite v0.1.0
[M+Na]+148.23857
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52