NAV

Epsilon-N-methyllysine

Identification

Generic Name
Epsilon-N-methyllysine
DrugBank Accession Number
DB01714
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 160.2141
Monoisotopic: 160.121177766
Chemical Formula
C7H16N2O2
Synonyms
  • N-Epsilon-methyllysine
  • N(6)-Methyllysine
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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
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 / Amino acids / Monocarboxylic acids and derivatives / Dialkylamines / 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:17604)
Affected organisms
Not Available

Chemical Identifiers

UNII
FCR6T2IYVU
CAS number
1188-07-4
InChI Key
PQNASZJZHFPQLE-LURJTMIESA-N
InChI
InChI=1S/C7H16N2O2/c1-9-5-3-2-4-6(8)7(10)11/h6,9H,2-5,8H2,1H3,(H,10,11)/t6-/m0/s1
IUPAC Name
(2S)-2-amino-6-(methylamino)hexanoic acid
SMILES
CNCCCC[C@H](N)C(O)=O

References

General References
Not Available
Human Metabolome Database
HMDB0002038
KEGG Compound
C02728
PubChem Compound
164795
PubChem Substance
46506725
ChemSpider
144469
ChEBI
17604
ZINC
ZINC000001529511
PDBe Ligand
MLZ
PDB Entries
1iv8 / 1o9s / 1p0y / 1q3l / 1xer / 1xqh / 2b2v / 2bqz / 2f69 / 2g46 …
show 143 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 Solubility51.5 mg/mLALOGPS
logP-2.4ALOGPS
logP-2.9Chemaxon
logS-0.49ALOGPS
pKa (Strongest Acidic)2.8Chemaxon
pKa (Strongest Basic)10.58Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area75.35 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity42.58 m3·mol-1Chemaxon
Polarizability18.04 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9311
Blood Brain Barrier+0.8274
Caco-2 permeable-0.6331
P-glycoprotein substrateSubstrate0.6637
P-glycoprotein inhibitor INon-inhibitor0.975
P-glycoprotein inhibitor IINon-inhibitor0.9629
Renal organic cation transporterNon-inhibitor0.8634
CYP450 2C9 substrateNon-substrate0.8078
CYP450 2D6 substrateNon-substrate0.6776
CYP450 3A4 substrateNon-substrate0.7428
CYP450 1A2 substrateNon-inhibitor0.828
CYP450 2C9 inhibitorNon-inhibitor0.9522
CYP450 2D6 inhibitorNon-inhibitor0.9502
CYP450 2C19 inhibitorNon-inhibitor0.9625
CYP450 3A4 inhibitorNon-inhibitor0.9667
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9964
Ames testNon AMES toxic0.8241
CarcinogenicityNon-carcinogens0.8964
BiodegradationReady biodegradable0.8225
Rat acute toxicity1.2640 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9588
hERG inhibition (predictor II)Non-inhibitor0.9231
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-MSsplash10-006x-9200000000-ffd641fb87aeadd70b06
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00rt-9300000000-b8cd9cb4271692eafc40
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-648f6154ae51582a070e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-008a-9100000000-34a8d28bd2635e851fc3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-8f8c2fb57ae2e2a68e99
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fu-9000000000-216c56c6e65c15b4ac2d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-ed8bc4f00615835aeae7
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]-141.8840373
predicted
DarkChem Lite v0.1.0
[M-H]-136.031461
predicted
DarkChem Standard v0.1.0
[M-H]-142.1232373
predicted
DarkChem Lite v0.1.0
[M-H]-141.8969373
predicted
DarkChem Lite v0.1.0
[M-H]-130.17667
predicted
DeepCCS 1.0 (2019)
[M+H]+142.7402373
predicted
DarkChem Lite v0.1.0
[M+H]+132.5379151
predicted
DarkChem Standard v0.1.0
[M+H]+143.0365373
predicted
DarkChem Lite v0.1.0
[M+H]+142.7457373
predicted
DarkChem Lite v0.1.0
[M+H]+133.91014
predicted
DeepCCS 1.0 (2019)
[M+Na]+142.1726373
predicted
DarkChem Lite v0.1.0
[M+Na]+142.1049373
predicted
DarkChem Lite v0.1.0
[M+Na]+142.1505373
predicted
DarkChem Lite v0.1.0
[M+Na]+142.96143
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51