ChemSpider 2D Image | Glimepiride | C24H34N4O5S

Glimepiride

  • Molecular FormulaC24H34N4O5S
  • Average mass490.616 Da
  • Monoisotopic mass490.224976 Da
  • ChemSpider ID16740595
  • defined stereocentres - 2 of 2 defined stereocentres


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1-{[4-(2-{[(3-ethyl-4-methyl-2-oxo-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]amino}ethyl)phenyl]sulfonyl}-3-(trans-4-methylcyclohexyl)urea
1H-Pyrrole-1-carboxamide, 3-ethyl-2,5-dihydro-4-methyl-N-[2-[4-[[[[(trans-4-methylcyclohexyl)amino]carbonyl]amino]sulfonyl]phenyl]ethyl]-2-oxo- [ACD/Index Name]
1H-Pyrrole-1-carboximidic acid, 3-ethyl-2,5-dihydro-N-[2-[4-[[[(E)-hydroxy[(trans-4-methylcyclohexyl)imino]methyl]amino]sulfonyl]phenyl]ethyl]-4-methyl-2-oxo- [ACD/Index Name]
3-Ethyl-4-methyl-N-[2-(4-{[(trans-4-methylcyclohexyl)carbamoyl]sulfamoyl}phenyl)ethyl]-2-oxo-2,5-dihydro-1H-pyrrol-1-carboxamid [German] [ACD/IUPAC Name]
3-Ethyl-4-methyl-N-[2-(4-{[(trans-4-methylcyclohexyl)carbamoyl]sulfamoyl}phenyl)ethyl]-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxamide [ACD/IUPAC Name]
3-Éthyl-4-méthyl-N-[2-(4-{[(trans-4-méthylcyclohexyl)carbamoyl]sulfamoyl}phényl)éthyl]-2-oxo-2,5-dihydro-1H-pyrrole-1-carboxamide [French] [ACD/IUPAC Name]
3-Ethyl-N-{2-[4-({(E)-hydroxy[(trans-4-methylcyclohexyl)imino]methyl}sulfamoyl)phenyl]ethyl}-4-methyl-2-oxo-2,5-dihydro-1H-pyrrol-1-carboximidsäure [German] [ACD/IUPAC Name]
3-Ethyl-N-{2-[4-({(E)-hydroxy[(trans-4-methylcyclohexyl)imino]methyl}sulfamoyl)phenyl]ethyl}-4-methyl-2-oxo-2,5-dihydro-1H-pyrrole-1-carboximidic acid [ACD/IUPAC Name]
5718
6KY687524K
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

G2295_SIGMA [DBID]
HOE-490 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      P261; P262 Biosynth Q-201158
    • Drug Status:

      approved BIONET-Key Organics KS-5238
    • Bio Activity:

      Glimepiride(Amaryl) is a medium-to-long acting sulfonylurea anti-diabetic compound with an ED50 of 182 ?g/kg.; Target: DPP4; Glimepiride (Hoe 490) is a new sulfonylurea. MedChem Express HY-B0104
      Hypoglycaemic agent Zerenex Molecular [ZBioX-0044]
      Inward rectifier Potassium Channels Tocris Bioscience 2396
      Ion Channels Tocris Bioscience 2396
      Kir6 (KATP) channel blocker Tocris Bioscience 2396
      Others MedChem Express HY-B0104
      Potassium Channels Tocris Bioscience 2396
      Potent Kir6 (KATP) channel blocker and anti-diabetic agent. Inhibits pinacidil-activated cardiac Kir6 channels with an IC50 of 6.8 nM. Tocris Bioscience 2396

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.599
Molar Refractivity: 129.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 17.84
ACD/KOC (pH 5.5): 149.25
ACD/LogD (pH 7.4): 1.23
ACD/BCF (pH 7.4): 1.74
ACD/KOC (pH 7.4): 14.55
Polar Surface Area: 133 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 58.2±5.0 dyne/cm
Molar Volume: 378.8±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  750.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  329.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-018  (Modified Grain method)
    Subcooled liquid VP: 7.34E-015 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):  0.07977
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0031449 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.120E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -19.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.949
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5686
   Biowin2 (Non-Linear Model)     :   0.0329
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0401  (months      )
   Biowin4 (Primary Survey Model) :   3.0714  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5467
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3753
 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):  9.79E-013 Pa (7.34E-015 mm Hg)
  Log Koa (Koawin est  ): 23.949
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E+006 
       Octanol/air (Koa) model:  2.18E+011 
   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 =  73.8710 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.738 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   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    :  3.62E+004
      Log Koc:  4.559 

 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 = 2.918 (BCF = 828.8)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.397E+017  hours   (3.916E+016 days)
    Half-Life from Model Lake : 1.025E+019  hours   (4.272E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       1.96e-006       0.491        1000       
   Water     7.17            1.44e+003    1000       
   Soil      81.6            2.88e+003    1000       
   Sediment  11.2            1.3e+004     0          
     Persistence Time: 3.22e+003 hr




                    

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