Ethyl N-methylcarbamate
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Identification
- Generic Name
- Ethyl N-methylcarbamate
- DrugBank Accession Number
- DB02856
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 103.1198
Monoisotopic: 103.063328537 - Chemical Formula
- C4H9NO2
- Synonyms
- Ethyl methylcarbamate
- Ethyl N-methylcarbamate
- Ethyl-N-methylcarbamate
- N-Methyl urethan
- N-Methylurethan
- N-Methylurethane
- External IDs
- NSC-8836
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UShiga-like toxin 1 subunit B Not Available Bacteriophage H30 - 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as carbamate esters. These are compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Carbamate esters
- Alternative Parents
- Organic carbonic acids and derivatives / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound / Organooxygen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 1W34GCF5CS
- CAS number
- 105-40-8
- InChI Key
- SURZCVYFPAXNGN-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H9NO2/c1-3-7-4(6)5-2/h3H2,1-2H3,(H,5,6)
- IUPAC Name
- ethyl N-methylcarbamate
- SMILES
- CCOC(=O)NC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 7752
- PubChem Substance
- 46505761
- ChemSpider
- 7466
- ChEMBL
- CHEMBL1232511
- ZINC
- ZINC000001648261
- PDBe Ligand
- EMB
- PDB Entries
- 1qnu
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 321.0 mg/mL ALOGPS logP 0.4 ALOGPS logP 0.17 Chemaxon logS 0.49 ALOGPS pKa (Strongest Acidic) 15.22 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 38.33 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 25.73 m3·mol-1 Chemaxon Polarizability 10.77 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 + 0.9965 Blood Brain Barrier + 0.9921 Caco-2 permeable + 0.5972 P-glycoprotein substrate Non-substrate 0.8869 P-glycoprotein inhibitor I Non-inhibitor 0.9219 P-glycoprotein inhibitor II Non-inhibitor 0.8799 Renal organic cation transporter Non-inhibitor 0.9273 CYP450 2C9 substrate Non-substrate 0.8587 CYP450 2D6 substrate Non-substrate 0.7665 CYP450 3A4 substrate Non-substrate 0.6279 CYP450 1A2 substrate Non-inhibitor 0.589 CYP450 2C9 inhibitor Non-inhibitor 0.9231 CYP450 2D6 inhibitor Non-inhibitor 0.9274 CYP450 2C19 inhibitor Non-inhibitor 0.9548 CYP450 3A4 inhibitor Non-inhibitor 0.9798 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8916 Ames test AMES toxic 0.7399 Carcinogenicity Non-carcinogens 0.6634 Biodegradation Ready biodegradable 0.5765 Rat acute toxicity 1.9244 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9833 hERG inhibition (predictor II) Non-inhibitor 0.9587
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
Targets

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1. DetailsShiga-like toxin 1 subunit B
- Kind
- Protein
- Organism
- Bacteriophage H30
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- The B subunit is responsible for the binding of the holotoxin to specific receptors on the target cell surface, such as globotriaosylceramide (Gb3) in human intestinal microvilli.
- Gene Name
- stxB
- Uniprot ID
- P69178
- Uniprot Name
- Shiga-like toxin 1 subunit B
- Molecular Weight
- 9743.07 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52