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ChemSpider 2D Image | Mirtazapine | C17H19N3

Mirtazapine

  • Molecular FormulaC17H19N3
  • Average mass265.353 Da
  • Monoisotopic mass265.157898 Da
  • ChemSpider ID4060

More details:



Featured data source



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

1,2,3,4,10,14b-Hexahydro-2-methylpyrazino[2,1-a]pyrido[2,3-c][2]benzazepine
200-659-6 [EINECS]
288-060-6 [EINECS]
2-Methyl-1,2,3,4,10,14b-hexahydrobenzo[c]pyrazino[1,2-a]pyrido[3,2-f]azepine
2-Methyl-1,2,3,4,10,14b-hexahydropyrazino[2,1-a]pyrido[2,3-c][2]benzazepin [German] [ACD/IUPAC Name]
2-Methyl-1,2,3,4,10,14b-hexahydropyrazino[2,1-a]pyrido[2,3-c][2]benzazepine [ACD/IUPAC Name]
2-Méthyl-1,2,3,4,10,14b-hexahydropyrazino[2,1-a]pyrido[2,3-c][2]benzazépine [French] [ACD/IUPAC Name]
85650-52-8 [RN]
Avanza [Trade name]
More...

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

6481 [DBID]
A051Q2099Q [DBID]
UNII:A051Q2099Q [DBID]
0UF1VD57JD [DBID]
4685R51V7M [DBID]
61337-67-5;85650-52-8 [DBID]
A-40926 [DBID]
C07570 [DBID]
C545T [DBID]
D00563 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Amine; Drug; Food Toxin; Antidepressive Agent, Tricyclic; Histamine H1 Antagonist; Adrenergic alpha-Antagonist; Metabolite; Synthetic Compound Toxin, Toxin-Target Database T3D2767
    • Safety:

      4 Axon Medchem 1138
      GHS07 Axon Medchem 1138
      H303;H313;H317;H319;H333;H334;H335;H373 Axon Medchem 1138
      N06AX11 Wikidata Q421930
      None LKT Labs [M3368]
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1138
      Warning Axon Medchem 1138
    • Target Organs:

      Histamine Receptor antagonist;Opioid Receptor agonist;Dopamine uptake inhibitor;Dopamine Receptor ;Adrenergic Receptor antagonist ;5-HT receptor antagonist;Serotonin uptake inhibitor TargetMol T0137
    • Bio Activity:

      5-HT Receptor MedChem Express HY-B0352
      5-HT Receptors Tocris Bioscience 2018
      5-HT2 Receptors Tocris Bioscience 2018
      7-TM Receptors Tocris Bioscience 2018
      Antidepressant agent; potent 5-HT2, 5-HT3 and histamine H1 receptor antagonist and moderately potent ?2-adrenoceptor antagonist (pKi values are 8.05, ~ 8.1, 9.3 and 6.95 respectively). Enhances noradr enalin (NA) release in rat brain via inhibition of ?2-adrenergic autoreceptors and displays only weak affinity for monoamine transporters (pKi values are 5.6, < 5 and < 5.1 for inhibition of NA, dopam ine and 5-HT uptake respectively). Increases hippocampal NA and 5-HT levels in rats following systemic administration in vivo. Tocris Bioscience 2018
      Antidepressant agent; potent 5-HT2, 5-HT3 and histamine H1 receptor antagonist and moderately potent ?2-adrenoceptor antagonist (pKi values are 8.05, ~ 8.1, 9.3 and 6.95 respectively). Enhances noradrenalin (NA) release in rat brain via inhibition of ?2-adrenergic autoreceptors and displays only weak affinity for monoamine transporters (pKi values are 5.6, < 5 and < 5.1 for inhibition of NA, dopamine and 5-HT uptake respectively). Increases hippocampal NA and 5-HT levels in rats following systemic administration in vivo. Tocris Bioscience 2018
      Antidepressant agent; potent 5-HT2, 5-HT3 and histamine H1 receptor antagonist and moderately potent alpha2-adrenoceptor antagonist (pKi values are 8.05, ~ 8.1, 9.3 and 6.95 respectively). Enhances noradrenalin (NA) release in rat brain via inhibition of alpha2-adrenergic autoreceptors and displays only weak affinity for monoamine transporters (pKi values are 5.6, < 5 and < 5.1 for inhibition of NA, dopamine and 5-HT uptake respectively). Increases hippocampal NA and 5-HT levels in rats following systemic administration in vivo. Tocris Bioscience 2018
      GPCR/G protein MedChem Express HY-B0352
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-B0352
      Histamine receptor;Kappa-type opioid receptor;Sodium-dependent dopamine transporter;Dopamine receptor;Adrenergic receptor;5-HT receptor ;Sodium-dependent serotonin transporter TargetMol T0137
      Mirtazapine is a potent tetracyclic antidepressant. MedChem Express
      Mirtazapine is a potent tetracyclic antidepressant.; Target: 5-HT Receptor; Mirtazapine, the novel antidepressant, has a dual mode of action. MedChem Express HY-B0352
      Mirtazapine is a potent tetracyclic antidepressant.;Target: 5-HT ReceptorMirtazapine, the novel antidepressant, has a dual mode of action. It is a noradrenergic and specific serotonergic antidepressant (NaSSA) that acts by antagonizing the adrenergic alpha2-autoreceptors and alpha2-heteroreceptors as well as by blocking 5-HT2 and 5-HT3 receptors [1].Mirtazapine appears to have a substantial ameliorating effect on hot flushes and perspiration bouts. It is postulated that the 5-HT(2A) blocking properties of mirtazapine is accounted in the symptomatic relief of hot flushes [2]. After 4-24 weeks of treatment, mirtazapine induced downregulation of platelet alpha(2A)-adrenoceptors (up to 34%) and Galphai proteins (up to 28%), and the upregulation of GRK 2 (up to 30%). Treatment with mirtazapine reversed this abnormality and induced downregulation of alpha(2A)-adrenoceptor/Galphai complex [3]. MedChem Express HY-B0352
      Neuroscience;GPCR/G protein TargetMol T0137
      Potent 5-HT2 antagonist. Also 5-HT3, H1 and ?2-antagonist. Antidepressant Tocris Bioscience 2018
      Potent 5-HT2 antagonist. Also 5-HT3, H1 and alpha2-antagonist. Antidepressant Tocris Bioscience 2018
  • Gas Chromatography
    • Retention Index (Kovats):

      2151 (estimated with error: 174) NIST Spectra mainlib_335265, replib_247406
      2250 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 12 m; Column type: Capillary; Heat rate: 30 K/min; Start T: 100 C; End T: 310 C; End time: 8 min; Start time: 3 min; CAS no: 61337675; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.33 um; Data type: Kovats RI; Authors: Bickeboeller-Friedrich, J.; Maurer, H.H., Screening for detection of new antidepressants, neuroleptics, hypnotics, and their metabolites in urine by GC-MS developed using rat liver microsomes, Ther. Drug Monit., 23(1), 2001, 61-70.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2251.5 (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: 61337675; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 432.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.8±3.0 kJ/mol
Flash Point: 215.3±28.7 °C
Index of Refraction: 1.668
Molar Refractivity: 80.7±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 0.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.97
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 28.14
ACD/KOC (pH 7.4): 255.26
Polar Surface Area: 19 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 59.5±5.0 dyne/cm
Molar Volume: 216.6±5.0 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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-006  (Modified Grain method)
    Subcooled liquid VP: 2.37E-005 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):  39.32
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14250 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.945E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -10.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1108
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8141  (months      )
   Biowin4 (Primary Survey Model) :   2.8016  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2288
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8689
 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):  0.00316 Pa (2.37E-005 mm Hg)
  Log Koa (Koawin est  ): 13.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000949 
       Octanol/air (Koa) model:  6.07 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0332 
       Mackay model           :  0.0706 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.1543 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.792 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0519 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.821E+004
      Log Koc:  4.450 

 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 = 1.636 (BCF = 43.3)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.998E+008  hours   (3.749E+007 days)
    Half-Life from Model Lake : 9.816E+009  hours   (4.09E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       5.59e-006       1.58         1000       
   Water     10.6            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.284           1.3e+004     0          
     Persistence Time: 2.69e+003 hr




                    

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