Showing metabocard for Risperidone (BMDB0005020)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:14:41 UTC
Update Date2020-04-22 15:15:08 UTC
BMDB IDBMDB0005020
Secondary Accession Numbers
  • BMDB05020
Metabolite Identification
Common NameRisperidone
DescriptionRisperidone, also known as risperdal or buspirone, belongs to the class of organic compounds known as pyridopyrimidines. Pyridopyrimidines are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Risperidone is a very strong basic compound (based on its pKa). Risperidone is a potentially toxic compound.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
RisperdalChEBI
RisperidonaChEBI
RisperidonumChEBI
RisperinChEBI
RispoleptChEBI
RispolinChEBI
SequinanChEBI
BelivonHMDB
BuspironeHMDB
RispenHMDB
Risperdal m-tabHMDB
SpironHMDB
Consta, risperdalHMDB
Risperdal constaHMDB
RisperidalHMDB
Chemical FormulaC23H27FN4O2
Average Molecular Weight410.4845
Monoisotopic Molecular Weight410.211804333
IUPAC Name3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
Traditional Namerisperidone
CAS Registry Number106266-06-2
SMILES
CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1
InChI Identifier
InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
InChI KeyRAPZEAPATHNIPO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as pyridopyrimidines. Pyridopyrimidines are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridopyrimidines
Sub ClassNot Available
Direct ParentPyridopyrimidines
Alternative Parents
Substituents
  • Pyridopyrimidine
  • Benzisoxazole
  • Aralkylamine
  • Pyrimidone
  • Aryl fluoride
  • Aryl halide
  • Piperidine
  • Pyridine
  • Benzenoid
  • Pyrimidine
  • Azole
  • Isoxazole
  • Heteroaromatic compound
  • Lactam
  • Tertiary aliphatic amine
  • Tertiary amine
  • Oxacycle
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point170 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.27ALOGPS
logP2.63ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)8.76ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area61.94 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity114.55 m³·mol⁻¹ChemAxon
Polarizability45.27 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0005020
DrugBank IDDB00734
Phenol Explorer Compound IDNot Available
FooDB IDFDB023591
KNApSAcK IDNot Available
Chemspider ID4895
KEGG Compound IDC06861
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkRisperidone
METLIN ID2348
PubChem Compound5073
PDB IDNot Available
ChEBI ID8871
References
Synthesis ReferenceKennis, Ludo Edmond Josephine; Vandenberk, Jan. Preparation of 1,2-benzisoxazol-3-yl and 1,2-benzisothiazol-3-yl derivatives as antipsychotics. Eur. Pat. Appl. (1986), 33 pp. CODEN: EPXXDW EP 196132 A2 19861001 CAN 106:67292 AN 1987:67292
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available