Mephedrone

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

Identification

Name
Mephedrone
Accession Number
DB13108
Type
Small Molecule
Groups
Investigational
Description

Mephedrone has been investigated in Alcohol-Related Disorders and Amphetamine-Related Disorders.

Structure
Thumb
Synonyms
Not Available
Categories
UNII
8BA8T27317
CAS number
1189805-46-6
Weight
Average: 177.2429
Monoisotopic: 177.115364107
Chemical Formula
C11H15NO
InChI Key
YELGFTGWJGBAQU-UHFFFAOYSA-N
InChI
InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3
IUPAC Name
2-(methylamino)-1-(4-methylphenyl)propan-1-one
SMILES
CNC(C)C(=O)C1=CC=C(C)C=C1

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteraction
2,5-Dimethoxy-4-ethylamphetamineThe risk or severity of serotonin syndrome can be increased when 2,5-Dimethoxy-4-ethylamphetamine is combined with Mephedrone.
2,5-Dimethoxy-4-ethylthioamphetamineThe risk or severity of serotonin syndrome can be increased when Mephedrone is combined with 2,5-Dimethoxy-4-ethylthioamphetamine.
3-isobutyl-1-methyl-7H-xanthineThe risk or severity of adverse effects can be increased when Mephedrone is combined with 3-isobutyl-1-methyl-7H-xanthine.
3,4-MethylenedioxyamphetamineThe risk or severity of serotonin syndrome can be increased when 3,4-Methylenedioxyamphetamine is combined with Mephedrone.
4-Bromo-2,5-dimethoxyamphetamineThe risk or severity of serotonin syndrome can be increased when 4-Bromo-2,5-dimethoxyamphetamine is combined with Mephedrone.
5-methoxy-N,N-dimethyltryptamineThe risk or severity of serotonin syndrome can be increased when Mephedrone is combined with 5-methoxy-N,N-dimethyltryptamine.
6-O-benzylguanineThe risk or severity of adverse effects can be increased when Mephedrone is combined with 6-O-benzylguanine.
7-DeazaguanineThe risk or severity of adverse effects can be increased when Mephedrone is combined with 7-Deazaguanine.
7,8-Dichloro-1,2,3,4-tetrahydroisoquinolineThe risk or severity of serotonin syndrome can be increased when 7,8-Dichloro-1,2,3,4-tetrahydroisoquinoline is combined with Mephedrone.
7,9-DimethylguanineThe risk or severity of adverse effects can be increased when Mephedrone is combined with 7,9-Dimethylguanine.
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0041923
PubChem Compound
45266826
PubChem Substance
347829232
ChemSpider
21485694
ChEBI
59331
Wikipedia
Mephedrone

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1CompletedNot AvailableAlcohol-Related Disorders / Amphetamine-Related Disorders1
1CompletedNot AvailableAmphetamine-Related Disorders1

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 Solubility0.715 mg/mLALOGPS
logP1.33ALOGPS
logP2.12ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)18.66ChemAxon
pKa (Strongest Basic)8.05ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity54.13 m3·mol-1ChemAxon
Polarizability20.66 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-01ot-0900000000-63a56a651f789a893e55
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-03di-0900000000-72c24c862242c481aca4
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-004i-0900000000-c5357ff91e06cdd98e2f
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-03di-0900000000-a293b8fd331ba92afc2b
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-03di-0900000000-ab08f3ff9c43c678a409
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-01ot-0900000000-0e8d2be244e2c2b90065
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0002-0900000000-c36f9c805707cdca4596
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0005-0900000000-0a4988d65ddec4e44b3d
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-004i-0900000000-03bb00bf907535516e3d
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-03di-0900000000-692e09986df677e5ecc1
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-03di-0900000000-33cea69ee5f543869c02
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-01ot-0900000000-888d4a226b1d533a2ea2
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0002-0900000000-5717c7c0504ffa0c6054
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0005-0900000000-f4e14927b85bb7d9e5b4
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-03di-0900000000-3fd3aa739f1f8f082f8d

Taxonomy

Description
This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
Alkyl-phenylketones
Alternative Parents
Phenylpropanes / Benzoyl derivatives / Aryl alkyl ketones / Toluenes / Alpha-amino ketones / Dialkylamines / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Alkyl-phenylketone / Phenylpropane / Benzoyl / Aryl alkyl ketone / Toluene / Monocyclic benzene moiety / Benzenoid / Alpha-aminoketone / Secondary aliphatic amine / Secondary amine
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
amphetamines, propanone (CHEBI:59331)

Drug created on October 20, 2016 21:13 / Updated on November 02, 2018 07:34