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
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-003r-3943000000-ac9dc593f66de665b41fView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-03di-0000900000-b0fe7f692a00657a0970View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-03dl-0800900000-4e0f5ed855c5bb92c98fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-01ox-0900600000-8473cdb789508bd753a4View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0006-0900000000-3d06f3ad1210b9482139View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0006-0900000000-d0dcf9d7f61a2c2bc652View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-03di-0000900000-dde599ea867efca2809bView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0006-0900300000-9a423e6e6775ee918924View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0006-0900000000-b3a1059a8514321aac84View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0006-0900000000-3160d58bf1d154a8d21cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-0006-2900000000-530259828e362c7f2a3cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-02u3-8900000000-c5ae8612478a7ea315c0View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-066r-9200000000-466435c830554a2d51eaView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-066r-9100000000-352e00f2fbc78e81df2cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QFT , positivesplash10-066r-9000000000-de0b42c9894812c69015View in MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-03dl-1901800000-c9a45676bc3a1d1829b7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0a4i-2980000000-3574e0025348c64db6fcView in MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-03dl-0900800000-6edaf8e46040d5648f3fView in MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0a4i-0790000000-e0be2a4dba2d14313d6cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0006-2900000000-81e94f588db0cd3c9ea8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0101900000-3b466daa9c41370f4854View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-007o-3691300000-55512c8d0bd8674ec200View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-4911000000-3a317742f6b195590ad6View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0100900000-07ab322b943804185f19View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-0963800000-9bd0f93b2f4ad45645c8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-1981000000-05e48d9b8d09b65bf664View in MoNA
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