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Ethadione

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

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Identification

Generic Name
Ethadione
DrugBank Accession Number
DB13799
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 157.169
Monoisotopic: 157.073893218
Chemical Formula
C7H11NO3
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
Not Available
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
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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.
DrugInteraction
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1,2-BenzodiazepineThe risk or severity of CNS depression can be increased when 1,2-Benzodiazepine is combined with Ethadione.
AcetazolamideThe risk or severity of CNS depression can be increased when Acetazolamide is combined with Ethadione.
AcetophenazineThe risk or severity of CNS depression can be increased when Acetophenazine is combined with Ethadione.
AgomelatineThe risk or severity of CNS depression can be increased when Agomelatine is combined with Ethadione.
AlfentanilThe risk or severity of CNS depression can be increased when Alfentanil is combined with Ethadione.
Food Interactions
Not Available

Categories

ATC Codes
N03AC03 — Ethadione
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as oxazolidinediones. These are compounds containing an oxazolidine ring which bears two ketones.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azolidines
Sub Class
Oxazolidines
Direct Parent
Oxazolidinediones
Alternative Parents
Dicarboximides / Carbamate esters / Organic carbonic acids and derivatives / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic heteromonocyclic compound / Azacycle / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Carboxylic acid derivative / Dicarboximide / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
oxazolidinone (CHEBI:81296)
Affected organisms
Not Available

Chemical Identifiers

UNII
I0F8O700BB
CAS number
520-77-4
InChI Key
SIGSNYAYBSJATD-UHFFFAOYSA-N
InChI
InChI=1S/C7H11NO3/c1-4-8-5(9)7(2,3)11-6(8)10/h4H2,1-3H3
IUPAC Name
3-ethyl-5,5-dimethyl-1,3-oxazolidine-2,4-dione
SMILES
CCN1C(=O)OC(C)(C)C1=O

References

General References
Not Available
KEGG Compound
C17724
ChemSpider
10184
ChEBI
81296
ChEMBL
CHEMBL93047
ZINC
ZINC000001634341
Wikipedia
Ethadione

Clinical Trials

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Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility160.0 mg/mLALOGPS
logP0.32ALOGPS
logP0.86Chemaxon
logS0.01ALOGPS
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area46.61 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity37.95 m3·mol-1Chemaxon
Polarizability15.5 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-056u-9300000000-578d9363c7d216c5820f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0aou-7900000000-3ad37f8f2a3c60915364
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0c00-9300000000-46e8f87f58d30c0e4bf9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9400000000-834946acc41b237cd1ef
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0bt9-9500000000-0a511f65c42392c6eef8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-47b64ba3562c8c598961
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-c1c054c5813018e67a6b
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]-134.9778912
predicted
DarkChem Lite v0.1.0
[M-H]-128.22298
predicted
DeepCCS 1.0 (2019)
[M+H]+135.2360912
predicted
DarkChem Lite v0.1.0
[M+H]+132.05031
predicted
DeepCCS 1.0 (2019)
[M+Na]+134.8202912
predicted
DarkChem Lite v0.1.0
[M+Na]+140.87236
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:48 / Updated at June 12, 2020 16:53