Showing metabocard for Olanzapine (BMDB0005012)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 23:14:37 UTC
Update Date2020-05-11 20:24:30 UTC
BMDB IDBMDB0005012
Secondary Accession Numbers
  • BMDB05012
Metabolite Identification
Common NameOlanzapine
DescriptionOlanzapine, also known as zyprexa or lanzac, belongs to the class of organic compounds known as benzodiazepines. These are organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms). Olanzapine is a very strong basic compound (based on its pKa). Olanzapine is a potentially toxic compound.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
OlanzapinaChEBI
OlanzapinumChEBI
ZyprexaChEBI
LanzacHMDB
Zyprexa intramuscularHMDB
Zyprexa zydisHMDB
ZolafrenHMDB
2-Methyl-4-(4-methyl-1-piperazinyl)-10H-thieno(2,3-b)(1,5)benzodiazepineHMDB
Olanzapine pamoateHMDB
Chemical FormulaC17H20N4S
Average Molecular Weight312.432
Monoisotopic Molecular Weight312.14086735
IUPAC Name5-methyl-8-(4-methylpiperazin-1-yl)-4-thia-2,9-diazatricyclo[8.4.0.0³,⁷]tetradeca-1(14),3(7),5,8,10,12-hexaene
Traditional Namezyprexa
CAS Registry Number132539-06-1
SMILES
CN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2
InChI Identifier
InChI=1S/C17H20N4S/c1-12-11-13-16(21-9-7-20(2)8-10-21)18-14-5-3-4-6-15(14)19-17(13)22-12/h3-6,11,19H,7-10H2,1-2H3
InChI KeyKVWDHTXUZHCGIO-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzodiazepines. These are organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzodiazepines
Sub ClassNot Available
Direct ParentBenzodiazepines
Alternative Parents
Substituents
  • Benzodiazepine
  • Thieno-para-diazepine
  • 2,3,5-trisubstituted thiophene
  • Para-diazepine
  • N-methylpiperazine
  • N-alkylpiperazine
  • N-arylated-2-aminothiophene
  • 1,4-diazinane
  • Piperazine
  • 2-aminothiophene
  • Benzenoid
  • Imidolactam
  • Heteroaromatic compound
  • Thiophene
  • Tertiary aliphatic amine
  • Tertiary amine
  • Azacycle
  • Secondary amine
  • Amidine
  • Carboxylic acid amidine
  • Propargyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organic nitrogen compound
  • Amine
  • Organopnictogen 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 PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.61ALOGPS
logP3.39ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)14.17ChemAxon
pKa (Strongest Basic)7.24ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area30.87 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity93.87 m³·mol⁻¹ChemAxon
Polarizability35.37 ųChemAxon
Number of Rings4ChemAxon
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, Positivesplash10-0btd-8090000000-3a1771a0db51f3e9472bView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-03dj-0940000000-1103f40c5bb833e12903View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-03dj-0940000000-37cb2e8fb99c38b097b8View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-0a4i-2790000000-bdc5a34b08715b752eefView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-03di-0009000000-256a6e976b00468fe839View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-03di-0049000000-83ee647255e8d18f2b5cView in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0a4i-0090000000-81810b42dccae4ee9ab6View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0bt9-0490000000-8994262c6a309d663713View in MoNA
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-01ot-0950000000-ceb0ca01cefbd1da57d7View in MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-03di-0149000000-e74851873e2fbaa6c182View in MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-03dj-0940000000-1103f40c5bb833e12903View in MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-03dj-0940000000-37cb2e8fb99c38b097b8View in MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-03di-0149000000-338b982664cf3019be13View in MoNA
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-0a4i-2790000000-bdc5a34b08715b752eefView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-01ot-0950000000-fe416acb0e50253f8d17View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0bt9-0490000000-a203abf5daf6a6c6e069View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-03di-0049000000-4b7427c44443aab6c7a1View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0a4i-0090000000-15b5422aefe3fc372956View in MoNA
LC-MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-03di-0009000000-d71ce384c72fd5835dacView in MoNA
LC-MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-01ot-0950000000-7ba8fbea8f79ae64960dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0019000000-66bcbe5560546ebe79aeView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0097000000-7386f41b122664655390View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03k9-5980000000-82c2110f56cd7202848eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0039000000-01aa4f818b0cb4798c0fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0300-0092000000-cee214399c7899dbbc41View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6u-2490000000-dec2f8d13b50769ec96eView in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen Locations
  • Brain
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BrainExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
LiverExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal
  • Not Applicable
 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0005012
DrugBank IDDB00334
Phenol Explorer Compound IDNot Available
FooDB IDFDB023585
KNApSAcK IDNot Available
Chemspider ID10442212
KEGG Compound IDC07322
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkOlanzapine
METLIN IDNot Available
PubChem Compound135398745
PDB IDNot Available
ChEBI ID7735
References
Synthesis ReferencePatel, Hiren V.; Ray, Anup K.; Patel, Pramod B.; Patel, Mahendra R. Process of preparation of olanzapine form I. PCT Int. Appl. (2003), 16 pp.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available