NAV

Ethyl N-methylcarbamate

Identification

Generic Name
Ethyl N-methylcarbamate
DrugBank Accession Number
DB02856
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
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
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UShiga-like toxin 1 subunit BNot AvailableBacteriophage 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
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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
PubChem Compound
7752
PubChem Substance
46505761
ChemSpider
7466
ChEMBL
CHEMBL1232511
ZINC
ZINC000001648261
PDBe Ligand
EMB
PDB Entries
1qnu

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility321.0 mg/mLALOGPS
logP0.4ALOGPS
logP0.17Chemaxon
logS0.49ALOGPS
pKa (Strongest Acidic)15.22Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area38.33 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity25.73 m3·mol-1Chemaxon
Polarizability10.77 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9965
Blood Brain Barrier+0.9921
Caco-2 permeable+0.5972
P-glycoprotein substrateNon-substrate0.8869
P-glycoprotein inhibitor INon-inhibitor0.9219
P-glycoprotein inhibitor IINon-inhibitor0.8799
Renal organic cation transporterNon-inhibitor0.9273
CYP450 2C9 substrateNon-substrate0.8587
CYP450 2D6 substrateNon-substrate0.7665
CYP450 3A4 substrateNon-substrate0.6279
CYP450 1A2 substrateNon-inhibitor0.589
CYP450 2C9 inhibitorNon-inhibitor0.9231
CYP450 2D6 inhibitorNon-inhibitor0.9274
CYP450 2C19 inhibitorNon-inhibitor0.9548
CYP450 3A4 inhibitorNon-inhibitor0.9798
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8916
Ames testAMES toxic0.7399
CarcinogenicityNon-carcinogens0.6634
BiodegradationReady biodegradable0.5765
Rat acute toxicity1.9244 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9833
hERG inhibition (predictor II)Non-inhibitor0.9587
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-004i-9000000000-7d9a2ab318b82d8c853e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4j-9000000000-4ebdf6fdb53f8c2f53bb
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-741e82506acd0e5b4901
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-24e4a84cc6050e29ed0b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-0e964af9450f40af6ca5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-abe12a68fc55eb526251
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-e953e3b807c0fd15b0fd
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-115.6904019
predicted
DarkChem Lite v0.1.0
[M-H]-120.65672
predicted
DeepCCS 1.0 (2019)
[M+H]+115.9838019
predicted
DarkChem Lite v0.1.0
[M+H]+122.65598
predicted
DeepCCS 1.0 (2019)
[M+Na]+115.9238019
predicted
DarkChem Lite v0.1.0
[M+Na]+130.80322
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Shiga-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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52