Identification
- Generic Name
- Methylethylamine
- DrugBank Accession Number
- DB02396
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Methylethylamine (DB02396)
- Weight
- Average: 59.1103
Monoisotopic: 59.073499293 - Chemical Formula
- C3H9N
- 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
Target Actions Organism UMyoglobin Not Available Humans - 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 dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen.
- Kingdom
- Organic compounds
- Super Class
- Organic nitrogen compounds
- Class
- Organonitrogen compounds
- Sub Class
- Amines
- Direct Parent
- Dialkylamines
- Alternative Parents
- Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Hydrocarbon derivative / Organopnictogen compound / Secondary aliphatic amine
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- AE3IIW7JBO
- CAS number
- 624-78-2
- InChI Key
- LIWAQLJGPBVORC-UHFFFAOYSA-N
- InChI
- InChI=1S/C3H9N/c1-3-4-2/h4H,3H2,1-2H3
- IUPAC Name
- ethyl(methyl)amine
- SMILES
- CCNC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 12219
- PubChem Substance
- 46507472
- ChemSpider
- 11718
- ChEMBL
- CHEMBL1232589
- ZINC
- ZINC000002031662
- PDBe Ligand
- ETN
- Wikipedia
- Ethylmethylamine
- PDB Entries
- 1tes / 4k2z
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source boiling point (°C) 36.5 °C Not Available logP 0.15 HANSCH,C ET AL. (1995) - Predicted Properties
Property Value Source Water Solubility 418.0 mg/mL ALOGPS logP 0.13 ALOGPS logP 0.16 ChemAxon logS 0.85 ALOGPS pKa (Strongest Basic) 10.54 ChemAxon Physiological Charge 1 ChemAxon Hydrogen Acceptor Count 1 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 12.03 Å2 ChemAxon Rotatable Bond Count 1 ChemAxon Refractivity 19.44 m3·mol-1 ChemAxon Polarizability 7.72 Å3 ChemAxon Number of Rings 0 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter No ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9962 Blood Brain Barrier + 0.9718 Caco-2 permeable + 0.7696 P-glycoprotein substrate Non-substrate 0.7186 P-glycoprotein inhibitor I Non-inhibitor 0.9358 P-glycoprotein inhibitor II Non-inhibitor 0.8879 Renal organic cation transporter Non-inhibitor 0.821 CYP450 2C9 substrate Non-substrate 0.8692 CYP450 2D6 substrate Non-substrate 0.6833 CYP450 3A4 substrate Non-substrate 0.7379 CYP450 1A2 substrate Non-inhibitor 0.7721 CYP450 2C9 inhibitor Non-inhibitor 0.9179 CYP450 2D6 inhibitor Non-inhibitor 0.8862 CYP450 2C19 inhibitor Non-inhibitor 0.9383 CYP450 3A4 inhibitor Non-inhibitor 0.9715 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9159 Ames test Non AMES toxic 0.9099 Carcinogenicity Carcinogens 0.6686 Biodegradation Ready biodegradable 0.8813 Rat acute toxicity 2.3401 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8497 hERG inhibition (predictor II) Non-inhibitor 0.8708
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Oxygen transporter activity
- Specific Function
- Serves as a reserve supply of oxygen and facilitates the movement of oxygen within muscles.
- Gene Name
- MB
- Uniprot ID
- P02144
- Uniprot Name
- Myoglobin
- Molecular Weight
- 17183.725 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:16