ContaminantDB: Piribedil

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:03:22 UTC

Update Date

2016-11-09 01:15:45 UTC

Accession Number

CHEM018190

Identification

Common Name

Piribedil

Class

Small Molecule

Description

Piribedil has been investigated in 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
Trivastal	Kegg
Piribedil mono-hydrochloride	MeSH
Piribedil hydrochloride	MeSH
Piribedil mesylate	MeSH
Piribedil mono hydrochloride	MeSH
Piribendyl	MeSH
Hydrochloride, piribedil	MeSH
Mesylate, piribedil	MeSH
mono-Hydrochloride, piribedil	MeSH

Chemical Formula

C₁₆H₁₈N₄O₂

Average Molecular Mass

298.346 g/mol

Monoisotopic Mass

298.143 g/mol

CAS Registry Number

3605-01-4

IUPAC Name

2-{4-[(2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}pyrimidine

Traditional Name

trivastal

SMILES

C(N1CCN(CC1)C1=NC=CC=N1)C1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C16H18N4O2/c1-4-17-16(18-5-1)20-8-6-19(7-9-20)11-13-2-3-14-15(10-13)22-12-21-14/h1-5,10H,6-9,11-12H2

InChI Key

OQDPVLVUJFGPGQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

N-arylpiperazines

Alternative Parents

Substituents

N-arylpiperazine
Benzodioxole
Dialkylarylamine
Aminopyrimidine
N-alkylpiperazine
Aralkylamine
Pyrimidine
Benzenoid
Heteroaromatic compound
Tertiary amine
Tertiary aliphatic amine
Acetal
Oxacycle
Azacycle
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Amine
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	1.57 g/L	ALOGPS
logP	1.56	ALOGPS
logP	2.03	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Basic)	6.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	50.72 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	83.53 m³·mol⁻¹	ChemAxon
Polarizability	31.87 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	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	splash10-01rj-1940000000-d3de788c5f21e6239650	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	splash10-000i-1930000000-45b06a981c7ebf1054da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-bf8949abfd4d46162f32	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0290000000-8e9fd6c60cf0c20ea757	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pbc-4930000000-494e13890c7765694aa4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-d304e648e17ccba26a03	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0090000000-1e71f9ec4818b3356c10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0abd-9740000000-d1356b1ec5d76184e3e1	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

DB12478

HMDB ID

HMDB0256595

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

Piribedil

Chemspider ID

4684

ChEBI ID

Not Available

PubChem Compound ID

Not Available

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

Piribedil (CHEM018190)

Structure for CHEM018190: Piribedil