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ChemSpider 2D Image | Olanzapine | C17H20N4S

Olanzapine

  • Molecular FormulaC17H20N4S
  • Average mass312.432 Da
  • Monoisotopic mass312.140869 Da
  • ChemSpider ID10442212

More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Olanzapine tautomer [REDIRECT]
10H-Thieno[2,3-b][1,5]benzodiazepine, 2-methyl-4-(4-methyl-1-piperazinyl)- [ACD/Index Name]
10H-thieno2,3-b1,5benzodiazepine, 2-methyl-4-(4-methyl-1-piperazinyl)-
132539-06-1 [RN]
200-835-2 [EINECS]
2-Methyl-4-(4-methyl-1-piperazinyl)- 10H-thieno[2,3-b][1,5]benzodiazepine
2-Methyl-4-(4-methyl-1-piperazinyl)-10H-thieno[2,3-b][1,5]benzodiazepin [German] [ACD/IUPAC Name]
2-Methyl-4-(4-methyl-1-piperazinyl)-10H-thieno[2,3-b][1,5]benzodiazepine [ACD/IUPAC Name]
2-Méthyl-4-(4-méthyl-1-pipérazinyl)-10H-thiéno[2,3-b][1,5]benzodiazépine [French] [ACD/IUPAC Name]
2-Methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LY-170053 [DBID]
CCRIS 4693 [DBID]
LY 170053 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-23914]
    • Toxicity:

      Organic Compound; Amine; Drug; Food Toxin; Antipsychotic Agent; Antiemetic; Serotonin Uptake Inhibitor; Metabolite; Synthetic Compound Toxin, Toxin-Target Database T3D2754
    • Safety:

      20/21/22 Novochemy [NC-23914]
      20/21/36/37/39 Novochemy [NC-23914]
      5 Axon Medchem 1298
      GHS07; GHS09 Novochemy [NC-23914]
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1298
      H332; H403 Novochemy [NC-23914]
      IRRITANT Matrix Scientific 090523
      N05AH03 Wikidata Q201872
      no pictogram Axon Medchem 1298
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1298
      P301+P310; P337+P313 Novochemy [NC-23914]
      R52/53 Novochemy [NC-23914]
      Warning Novochemy [NC-23914]
      Warning Axon Medchem 1298
    • Chemical Class:

      A benzodiazepine that is 10<element>H</element>-thieno[2,3-<ital>b</ital>][1,5]benzodiazepine substituted by a methyl group at position 2 and a 4-methylpiperazin-1-yl group at position 4. ChEBI CHEBI:7735
    • Compound Source:

      synthetic; LY-170053 Microsource [01505024]
    • Bio Activity:

      5-HT Receptor MedChem Express HY-14541
      5-HT Receptors Tocris Bioscience 4349
      5-HT2 Receptors Tocris Bioscience 4349
      5-HT2A/D2 antagonist; atypical antipsychotic Tocris Bioscience 4349
      7-TM Receptors Tocris Bioscience 4349
      Antagonist of 5-HT2A and dopamine D2 receptors (Ki values are 4 and 11 nM respectively). Also displays affinity for a range of other receptors including D1 and D4, 5-HT2C, ?1, H1 and M1-4 receptors (K i values range between 1.9 and 31 nM) . Atypical antipsychotic. Displays anticholinergic properties. Tocris Bioscience 4349
      Antagonist of 5-HT2A and dopamine D2 receptors (Ki values are 4 and 11 nM respectively). Also displays affinity for a range of other receptors including D1 and D4, 5-HT2C, ?1, H1 and M1-4 receptors (Ki values range between 1.9 and 31 nM) . Atypical antipsychotic. Displays anticholinergic properties. Tocris Bioscience 4349
      Antagonist of 5-HT2A and dopamine D2 receptors (Ki values are 4 and 11 nM respectively). Also displays affinity for a range of other receptors including D1 and D4, 5-HT2C, alpha1, H1 and M1-4 receptors (Ki values range between 1.9 and 31 nM) . Atypical antipsychotic. Displays anticholinergic properties. Tocris Bioscience 4349
      Antipsychotic agent; Zerenex Molecular [ZBioX-0160]
      GPCR/G protein MedChem Express HY-14541
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-14541
      Olanzapine(LY170053) is a high affinity for 5-HT2 serotonin and D2 dopamine receptor antagonist.; IC50 Value:; Target: 5-HT Receptor; Olanzapine is a thienobenzodiazepine that blocks especially the serontonin (5-hydroxytryptamine [5-HT]) 5-HT2A and the dopamine D2 receptors (Ki values are 4 and 11 nM respectively) as well as muscarinic (M1), histamine (H1), 5-HT2C, 5-HT3 to 5-HT6, adrenergic (?(l)), and D4 receptors. MedChem Express HY-14541
  • Gas Chromatography
    • Retention Index (Kovats):

      2781 (estimated with error: 89) NIST Spectra mainlib_335289, replib_281161
    • Retention Index (Normal Alkane):

      2738.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 320 C; End time: 5 min; Start time: 0.5 min; CAS no: 132539061; Active phase: BPX-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Song, S.M.; Marriott, P.; Wynne, P., Comprehensive two-dimensional gas chromatography-quadrupole mass spectrometric analysis of drugs, J. Chromatogr. A, 1058, 2004, 223-232.) NIST Spectra nist ri
      2738.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Description: 100 0C (0.4 min) ^ 25 0C/min -> 200 0C ^ 10 0C/min -> 290 0C (10 min); CAS no: 132539061; Active phase: HG-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Rasanen, I.; Kontinen, I.; Nokua, J.; Ojanpera, I.; Vuori, E., Precise gas chromatography with retention time locking in comprehensive toxicological screening for drugs in blood, J. Chromatogr. B, 788, 2003, 243-250.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 476.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.0±3.0 kJ/mol
Flash Point: 241.7±31.5 °C
Index of Refraction: 1.709
Molar Refractivity: 92.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.46
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 11.12
ACD/KOC (pH 7.4): 122.61
Polar Surface Area: 59 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 52.0±7.0 dyne/cm
Molar Volume: 236.0±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-008  (Modified Grain method)
    Subcooled liquid VP: 5.37E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  53.33
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9449.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Thiophenes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.017E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -12.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2145
   Biowin2 (Non-Linear Model)     :   0.0068
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0441  (months      )
   Biowin4 (Primary Survey Model) :   2.9321  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2980
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9251
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.16E-005 Pa (5.37E-007 mm Hg)
  Log Koa (Koawin est  ): 15.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0419 
       Octanol/air (Koa) model:  290 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.602 
       Mackay model           :  0.77 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 376.1369 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.474 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.686 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.201E+004
      Log Koc:  4.792 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.272 (BCF = 18.71)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  7.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.376E+011  hours   (5.734E+009 days)
    Half-Life from Model Lake : 1.501E+012  hours   (6.255E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.31e-007       0.683        1000       
   Water     14              1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  0.135           1.3e+004     0          
     Persistence Time: 2.42e+003 hr




                    

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