NAV

Ethyl-Carbamic Acid Methyl Ester

Identification

Generic Name
Ethyl-Carbamic Acid Methyl Ester
DrugBank Accession Number
DB03919
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 103.1198
Monoisotopic: 103.063328537
Chemical Formula
C4H9NO2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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
PubChem Compound
448166
PubChem Substance
46508894
ChemSpider
395054
ZINC
ZINC000002560077
PDBe Ligand
MEC
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 Solubility279.0 mg/mLALOGPS
logP-0.1ALOGPS
logP0.17Chemaxon
logS0.43ALOGPS
pKa (Strongest Acidic)15.12Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area38.33 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity25.73 m3·mol-1Chemaxon
Polarizability10.72 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9973
Blood Brain Barrier+0.9942
Caco-2 permeable+0.6157
P-glycoprotein substrateNon-substrate0.8622
P-glycoprotein inhibitor INon-inhibitor0.8986
P-glycoprotein inhibitor IINon-inhibitor0.8174
Renal organic cation transporterNon-inhibitor0.9146
CYP450 2C9 substrateNon-substrate0.8439
CYP450 2D6 substrateNon-substrate0.7364
CYP450 3A4 substrateNon-substrate0.6425
CYP450 1A2 substrateNon-inhibitor0.6976
CYP450 2C9 inhibitorNon-inhibitor0.9327
CYP450 2D6 inhibitorNon-inhibitor0.9307
CYP450 2C19 inhibitorNon-inhibitor0.9278
CYP450 3A4 inhibitorNon-inhibitor0.9854
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8958
Ames testNon AMES toxic0.5615
CarcinogenicityNon-carcinogens0.522
BiodegradationNot ready biodegradable0.5107
Rat acute toxicity1.9796 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9683
hERG inhibition (predictor II)Non-inhibitor0.9364
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-MSsplash10-056r-9000000000-7078336c20bccf449652
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-e6b33f8675a6676c4d95
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-9100000000-ea462f116c85e6a55571
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-bfbe9d94dafd60db3d32
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-cd53e274b33fcdb075bd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-df1ed033c38aa1f5f429
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f6x-9000000000-1c12186c51b835ace17b
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]-117.1514019
predicted
DarkChem Lite v0.1.0
[M-H]-124.755585
predicted
DeepCCS 1.0 (2019)
[M+H]+118.1637019
predicted
DarkChem Lite v0.1.0
[M+H]+127.56222
predicted
DeepCCS 1.0 (2019)
[M+Na]+117.3719019
predicted
DarkChem Lite v0.1.0
[M+Na]+135.98634
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