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Showing Compound Olanzapine (FDB023585)

Record Information
Version1.0
Creation date2011-09-21 00:31:59 UTC
Update date2015-07-21 06:57:46 UTC
Primary IDFDB023585
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameOlanzapine
DescriptionOlanzapine was the third atypical antipsychotic to gain approval by the Food and Drug Administration (FDA) and has become one of the most commonly used atypical antipsychotics. Olanzapine has been approved by the FDA for the treatment of schizophrenia, acute mania in bipolar disorder, agitation associated with schizophrenia and bipolar disorder, and as maintenance treatment in bipolar disorder and psychotic depression. It has also been established in treating depression off-label because of its mood-stabilizing properties and its ability to increase the efficacy of antidepressants. Olanzapine is manufactured and marketed by the pharmaceutical company Eli Lilly and Company. It is available as a pill that comes in the strengths of 2.5 mg, 5 mg, 7.5 mg, 10 mg, 15 mg, and 20 mg and as as Zydis orally disintegrating tablets in the strengths of 5 mg, 10 mg, 15 mg, and 20 mg. It is also available as a rapid-acting intramuscular injection for short term acute use.; Olanzapine (oh-LAN-za-peen, sold as Zyprexa, Zydis, or in combination with fluoxetine, as Symbyax) was the third atypical antipsychotic to gain approval by the Food and Drug Administration (FDA) and has become one of the most commonly used atypical antipsychotics. Olanzapine has been approved by the FDA for the treatment of schizophrenia, acute mania in bipolar disorder, agitation associated with schizophrenia and bipolar disorder, and as maintenance treatment in bipolar disorder and psychotic depression. [HMDB]
CAS Number132539-06-1
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
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
Olanzapinehmdb
Zyprexa Intramuscularhmdb
Zyprexa Zydishmdb
Predicted Properties
PropertyValueSource
Water Solubility0.094 g/LALOGPS
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 RuleNoChemAxon
Chemical FormulaC17H20N4S
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
InChI IdentifierInChI=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
Isomeric SMILESCN1CCN(CC1)C1=NC2=CC=CC=C2NC2=C1C=C(C)S2
Average Molecular Weight312.432
Monoisotopic Molecular Weight312.14086735
Classification
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
Physiological effect

Health effect:

Disposition

Route of exposure:

Biological location:

Role

Biological role:

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateSolid
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSOlanzapine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0btd-8090000000-3a1771a0db51f3e9472bSpectrum
Predicted GC-MSOlanzapine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSOlanzapine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-03dj-0940000000-1103f40c5bb833e129032017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-03dj-0940000000-37cb2e8fb99c38b097b82017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-0a4i-2790000000-bdc5a34b08715b752eef2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-03di-0009000000-256a6e976b00468fe8392017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-03di-0049000000-83ee647255e8d18f2b5c2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0a4i-0090000000-81810b42dccae4ee9ab62017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-0bt9-0490000000-8994262c6a309d6637132017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-01ot-0950000000-ceb0ca01cefbd1da57d72017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-03di-0149000000-e74851873e2fbaa6c1822017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-03dj-0940000000-1103f40c5bb833e129032017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-03dj-0940000000-37cb2e8fb99c38b097b82017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-03di-0149000000-338b982664cf3019be132017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - , positivesplash10-0a4i-2790000000-bdc5a34b08715b752eef2017-09-14View Spectrum
MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-01ot-0950000000-fe416acb0e50253f8d172021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 40V, Positivesplash10-0bt9-0490000000-a203abf5daf6a6c6e0692021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-03di-0049000000-4b7427c44443aab6c7a12021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 30V, Positivesplash10-0a4i-0090000000-15b5422aefe3fc3729562021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 10V, Positivesplash10-03di-0009000000-d71ce384c72fd5835dac2021-09-20View Spectrum
MS/MSLC-MS/MS Spectrum - 50V, Positivesplash10-01ot-0950000000-7ba8fbea8f79ae64960d2021-09-20View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0019000000-66bcbe5560546ebe79ae2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-0097000000-7386f41b1226646553902016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03k9-5980000000-82c2110f56cd7202848e2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0039000000-01aa4f818b0cb4798c0f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0300-0092000000-cee214399c7899dbbc412016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6u-2490000000-dec2f8d13b50769ec96e2016-08-03View Spectrum
NMRNot Available
ChemSpider ID10442212
ChEMBL IDCHEMBL715
KEGG Compound IDC07322
Pubchem Compound ID4585
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDDB00334
HMDB IDHMDB05012
CRC / DFC (Dictionary of Food Compounds) IDNot Available
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDOlanzapine
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
Enzymes
NameGene NameUniProt ID
D(2) dopamine receptorDRD2P14416
D(4) dopamine receptorDRD4P21917
Histamine H1 receptorHRH1P35367
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSshow
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference