Epsilon-N-methyllysine
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Identification
- Generic Name
- Epsilon-N-methyllysine
- DrugBank Accession Number
- DB01714
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 160.2141
Monoisotopic: 160.121177766 - Chemical Formula
- C7H16N2O2
- Synonyms
- N-Epsilon-methyllysine
- N(6)-Methyllysine
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- 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 144 more
Clinical Trials
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
Property Value Source Water Solubility 51.5 mg/mL ALOGPS logP -2.4 ALOGPS logP -2.9 Chemaxon logS -0.49 ALOGPS pKa (Strongest Acidic) 2.8 Chemaxon pKa (Strongest Basic) 10.58 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 75.35 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 42.58 m3·mol-1 Chemaxon Polarizability 18.04 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9311 Blood Brain Barrier + 0.8274 Caco-2 permeable - 0.6331 P-glycoprotein substrate Substrate 0.6637 P-glycoprotein inhibitor I Non-inhibitor 0.975 P-glycoprotein inhibitor II Non-inhibitor 0.9629 Renal organic cation transporter Non-inhibitor 0.8634 CYP450 2C9 substrate Non-substrate 0.8078 CYP450 2D6 substrate Non-substrate 0.6776 CYP450 3A4 substrate Non-substrate 0.7428 CYP450 1A2 substrate Non-inhibitor 0.828 CYP450 2C9 inhibitor Non-inhibitor 0.9522 CYP450 2D6 inhibitor Non-inhibitor 0.9502 CYP450 2C19 inhibitor Non-inhibitor 0.9625 CYP450 3A4 inhibitor Non-inhibitor 0.9667 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9964 Ames test Non AMES toxic 0.8241 Carcinogenicity Non-carcinogens 0.8964 Biodegradation Ready biodegradable 0.8225 Rat acute toxicity 1.2640 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9588 hERG inhibition (predictor II) Non-inhibitor 0.9231
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-006x-9200000000-ffd641fb87aeadd70b06 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00rt-9300000000-b8cd9cb4271692eafc40 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0900000000-648f6154ae51582a070e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-008a-9100000000-34a8d28bd2635e851fc3 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0900000000-8f8c2fb57ae2e2a68e99 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05fu-9000000000-216c56c6e65c15b4ac2d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-ed8bc4f00615835aeae7 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 141.8840373 predictedDarkChem Lite v0.1.0 [M-H]- 136.031461 predictedDarkChem Standard v0.1.0 [M-H]- 142.1232373 predictedDarkChem Lite v0.1.0 [M-H]- 141.8969373 predictedDarkChem Lite v0.1.0 [M-H]- 130.17667 predictedDeepCCS 1.0 (2019) [M+H]+ 142.7402373 predictedDarkChem Lite v0.1.0 [M+H]+ 132.5379151 predictedDarkChem Standard v0.1.0 [M+H]+ 143.0365373 predictedDarkChem Lite v0.1.0 [M+H]+ 142.7457373 predictedDarkChem Lite v0.1.0 [M+H]+ 133.91014 predictedDeepCCS 1.0 (2019) [M+Na]+ 142.1726373 predictedDarkChem Lite v0.1.0 [M+Na]+ 142.1049373 predictedDarkChem Lite v0.1.0 [M+Na]+ 142.1505373 predictedDarkChem Lite v0.1.0 [M+Na]+ 142.96143 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51