ContaminantDB: Methylperone

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 03:43:29 UTC

Update Date

2016-11-09 01:15:28 UTC

Accession Number

CHEM016780

Identification

Common Name

Methylperone

Class

Small Molecule

Description

Melperone is an atypical antipsychotic of the butyrophenone chemical class, making it structurally related to the typical antipsychotic haloperidol. Melperone has been used for a span of greater than 30 years in the European Union . It has been well established in the treatment of confusion, anxiety, restlessness (particularly in the elderly) and schizophrenia as It is known to be well-tolerated with an excellent safety profile. Recently, it has been studied as a treatment of psychosis related to Parkinson's disease .

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Bunil	Kegg
Buronil	MeSH
Melperon abz	MeSH
Melperon stada	MeSH
Melperon-RPH	MeSH
Melperon	MeSH
Eunerpan	MeSH
Mel-puren	MeSH
Melperon-ratiopharm	MeSH
Harmosin	MeSH
Melperon beta	MeSH
Melperon-neuraxpharm	MeSH
Melperon FG 5111	MeSH
Melperon azu	MeSH
Libernal	MeSH
Melperon-teva	MeSH
Melperon al	MeSH
Melneurin	MeSH
Methylperon	MeSH
Metylperon hydrochloride	MeSH
Melperomerck	MeSH
Melperon von CT	MeSH
Metylperon	MeSH

Chemical Formula

C₁₆H₂₂FNO

Average Molecular Mass

263.356 g/mol

Monoisotopic Mass

263.169 g/mol

CAS Registry Number

3575-80-2

IUPAC Name

1-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)butan-1-one

Traditional Name

melperone

SMILES

CC1CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1

InChI Identifier

InChI=1S/C16H22FNO/c1-13-8-11-18(12-9-13)10-2-3-16(19)14-4-6-15(17)7-5-14/h4-7,13H,2-3,8-12H2,1H3

InChI Key

DKMFBWQBDIGMHM-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Substituents

Alkyl-phenylketone
Butyrophenone
Phenylbutylamine
Benzoyl
Aryl alkyl ketone
Fluorobenzene
Halobenzene
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Gamma-aminoketone
Piperidine
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Azacycle
Organohalogen compound
Organic oxide
Organopnictogen compound
Amine
Hydrocarbon derivative
Organic nitrogen compound
Organofluoride
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.049 g/L	ALOGPS
logP	3.89	ALOGPS
logP	3.23	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	16.4	ChemAxon
pKa (Strongest Basic)	8.9	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	76.25 m³·mol⁻¹	ChemAxon
Polarizability	30.25 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0229-4900000000-168ffabc6e81d327fe22	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-02t9-1970000000-6679994e650d6735e617	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0300-0940000000-5f2b3e89368f333f4076	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-00di-0900000000-40d3f66037f9737ae208	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0900000000-7bc019fb793f20f441d0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-00xr-0910000000-084b0b783bf123fb0bbe	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0190000000-b759579899087d739c60	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-01b9-0900000000-60fc1fa67196dbf172c8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-02t9-0970000000-d25236577266f741e2b5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0300-0940000000-e42157a61fab4c8afaa7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0290000000-6be3cc73967f4f95652c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0400-1940000000-3516076f183e2b72475d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0005-9600000000-455a5cb3d4ef835aab47	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-1d61ae732ae57ca26920	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-2290000000-c76df353f0442984faa0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9210000000-4e323b32de4390931f78	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03xr-0690000000-c68ceaf7f341cbea4f47	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01b9-0900000000-871a220fe9cd7aab9b0d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00xs-3900000000-1c3b4e6699727ea93c2d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-524265ad3cc26e58df85	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0190000000-15d661d163419c0431c1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-6970000000-834e87caf75999d97de5	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB09224

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Melperone

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

15387

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Methylperone (CHEM016780)

Structure for CHEM016780: Methylperone