Identification
- Generic Name
- N-Dimethyl-Lysine
- DrugBank Accession Number
- DB03362
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-Dimethyl-Lysine (DB03362)
- Weight
- Average: 174.2407
Monoisotopic: 174.13682783 - Chemical Formula
- C8H18N2O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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.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
- 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
- External Links
- PDB Entries
- 132l / 1guw / 1i84 / 1iv8 / 1kna / 1lln / 1m8q / 1mvw / 1o18 / 1o19 … show 318 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 170.0 mg/mL ALOGPS logP -1.6 ALOGPS logP -2.7 Chemaxon logS -0.01 ALOGPS pKa (Strongest Acidic) 2.84 Chemaxon pKa (Strongest Basic) 9.98 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.56 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 47.88 m3·mol-1 Chemaxon Polarizability 19.87 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 + 0.8261 Blood Brain Barrier + 0.6657 Caco-2 permeable - 0.581 P-glycoprotein substrate Substrate 0.7045 P-glycoprotein inhibitor I Non-inhibitor 0.9759 P-glycoprotein inhibitor II Non-inhibitor 0.9676 Renal organic cation transporter Non-inhibitor 0.8616 CYP450 2C9 substrate Non-substrate 0.8441 CYP450 2D6 substrate Non-substrate 0.6988 CYP450 3A4 substrate Non-substrate 0.6123 CYP450 1A2 substrate Non-inhibitor 0.8842 CYP450 2C9 inhibitor Non-inhibitor 0.9388 CYP450 2D6 inhibitor Non-inhibitor 0.945 CYP450 2C19 inhibitor Non-inhibitor 0.9616 CYP450 3A4 inhibitor Non-inhibitor 0.9006 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9969 Ames test Non AMES toxic 0.8589 Carcinogenicity Non-carcinogens 0.8514 Biodegradation Not ready biodegradable 0.7517 Rat acute toxicity 1.7865 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9812 hERG inhibition (predictor II) Non-inhibitor 0.9005
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52