ChemSpider 2D Image | Mirabegron | C21H24N4O2S

Mirabegron

  • Molecular FormulaC21H24N4O2S
  • Average mass396.506 Da
  • Monoisotopic mass396.161987 Da
  • ChemSpider ID8041219
  • defined stereocentres - 1 of 1 defined stereocentres


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2-(2-Amino-1,3-thiazol-4-yl)-N-[4-(2-{[(2R)-2-hydroxy-2-phenylethyl]amino}ethyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-(2-Amino-1,3-thiazol-4-yl)-N-[4-(2-{[(2R)-2-hydroxy-2-phenylethyl]amino}ethyl)phenyl]acetamide [ACD/IUPAC Name]
2-(2-Amino-1,3-thiazol-4-yl)-N-[4-(2-{[(2R)-2-hydroxy-2-phényléthyl]amino}éthyl)phényl]acétamide [French] [ACD/IUPAC Name]
223673-61-8 [RN]
4-Thiazoleacetamide, 2-amino-N-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]- [ACD/Index Name]
8907
Betanis [Trade name]
Betmiga [Trade name]
Mirabegrón [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

YM178 [DBID]
YM-178 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2414
      G04BD12 Wikidata Q3702534
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 2414
      no pictogram Axon Medchem 2414
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 2414
      Warning Axon Medchem 2414
    • Chemical Class:

      A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-amino-1,3-thiazol-4-ylacetic acid with the anilino group of (1<stereo>R</stereo>)-2-{[2-(4-aminophenyl)ethyl]amino }-1-phenylethanol. Used for the treatment of overactive bladder syndrome. ChEBI CHEBI:65349
    • Bio Activity:

      Adrenergic Receptor MedChem Express HY-14773
      GPCR/G protein MedChem Express HY-14773
      GPCR/G protein; MedChem Express HY-14773
      Mirabegron(YM178) is a selective ?3-adrenoceptor agonist with EC50 of 22.4 nM.; IC50 Value: 22.4 nM(EC50); Target: ?3-adrenoceptor; in vitro: Mirabegron concentration-dependently relaxes rat and Human bladder smooth muscle strips precontracted with 10-6 M or 10-7 M carbachol with EC50 values of 5.1 ?M and 0.78 ?M, respectively. MedChem Express HY-14773

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

Density: 1.3±0.1 g/cm3
Boiling Point: 690.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.2±3.0 kJ/mol
Flash Point: 371.1±31.5 °C
Index of Refraction: 1.681
Molar Refractivity: 114.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 1.29
ACD/LogD (pH 5.5): -0.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.77
Polar Surface Area: 129 Å2
Polarizability: 45.3±0.5 10-24cm3
Surface Tension: 65.3±3.0 dyne/cm
Molar Volume: 301.8±3.0 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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-017  (Modified Grain method)
    Subcooled liquid VP: 1.8E-014 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):  78.39
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  986.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.250E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -23.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0852
   Biowin2 (Non-Linear Model)     :   0.9659
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1905  (months      )
   Biowin4 (Primary Survey Model) :   3.4133  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2442
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5942
 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):  2.4E-012 Pa (1.8E-014 mm Hg)
  Log Koa (Koawin est  ): 25.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E+006 
       Octanol/air (Koa) model:  2.88E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.1617 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.144E+004
      Log Koc:  4.497 

 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 = 0.105 (BCF = 1.273)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.197E+021  hours   (2.999E+020 days)
    Half-Life from Model Lake : 7.851E+022  hours   (3.271E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       1.16e-010       2.14         1000       
   Water     25.6            1.44e+003    1000       
   Soil      74.3            2.88e+003    1000       
   Sediment  0.0894          1.3e+004     0          
     Persistence Time: 1.79e+003 hr




                    

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