Ethyl-Carbamic Acid Methyl Ester
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Identification
- Generic Name
- Ethyl-Carbamic Acid Methyl Ester
- DrugBank Accession Number
- DB03919
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 103.1198
Monoisotopic: 103.063328537 - Chemical Formula
- C4H9NO2
- Synonyms
- Not Available
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. 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as methylcarbamates. These are methyl esters of carbamic acid.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Methylcarbamates
- Alternative Parents
- Organic carbonic acids and derivatives / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Carbonic acid derivative / Carbonyl group / Hydrocarbon derivative / Methylcarbamate / 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
- RA2E9801WV
- CAS number
- Not Available
- InChI Key
- AEARPZNULDFPNQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H9NO2/c1-3-5-4(6)7-2/h3H2,1-2H3,(H,5,6)
- IUPAC Name
- methyl N-ethylcarbamate
- SMILES
- CCNC(=O)OC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448166
- PubChem Substance
- 46508894
- ChemSpider
- 395054
- ZINC
- ZINC000002560077
- PDBe Ligand
- MEC
- 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 279.0 mg/mL ALOGPS logP -0.1 ALOGPS logP 0.17 Chemaxon logS 0.43 ALOGPS pKa (Strongest Acidic) 15.12 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 10.72 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 + 0.9973 Blood Brain Barrier + 0.9942 Caco-2 permeable + 0.6157 P-glycoprotein substrate Non-substrate 0.8622 P-glycoprotein inhibitor I Non-inhibitor 0.8986 P-glycoprotein inhibitor II Non-inhibitor 0.8174 Renal organic cation transporter Non-inhibitor 0.9146 CYP450 2C9 substrate Non-substrate 0.8439 CYP450 2D6 substrate Non-substrate 0.7364 CYP450 3A4 substrate Non-substrate 0.6425 CYP450 1A2 substrate Non-inhibitor 0.6976 CYP450 2C9 inhibitor Non-inhibitor 0.9327 CYP450 2D6 inhibitor Non-inhibitor 0.9307 CYP450 2C19 inhibitor Non-inhibitor 0.9278 CYP450 3A4 inhibitor Non-inhibitor 0.9854 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8958 Ames test Non AMES toxic 0.5615 Carcinogenicity Non-carcinogens 0.522 Biodegradation Not ready biodegradable 0.5107 Rat acute toxicity 1.9796 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9683 hERG inhibition (predictor II) Non-inhibitor 0.9364
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-056r-9000000000-7078336c20bccf449652 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-e6b33f8675a6676c4d95 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-006x-9100000000-ea462f116c85e6a55571 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-bfbe9d94dafd60db3d32 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4l-9000000000-cd53e274b33fcdb075bd Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-df1ed033c38aa1f5f429 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0f6x-9000000000-1c12186c51b835ace17b 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]- 117.1514019 predictedDarkChem Lite v0.1.0 [M-H]- 124.755585 predictedDeepCCS 1.0 (2019) [M+H]+ 118.1637019 predictedDarkChem Lite v0.1.0 [M+H]+ 127.56222 predictedDeepCCS 1.0 (2019) [M+Na]+ 117.3719019 predictedDarkChem Lite v0.1.0 [M+Na]+ 135.98634 predictedDeepCCS 1.0 (2019)
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