ChemSpider 2D Image | Levosimendan | C14H12N6O

Levosimendan

  • Molecular FormulaC14H12N6O
  • Average mass280.285 Da
  • Monoisotopic mass280.107269 Da
  • ChemSpider ID2298414
  • defined stereocentres - 1 of 1 defined stereocentres


More details:



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({4-[(4R)-4-Methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl]phenyl}hydrazono)malononitril [German] [ACD/IUPAC Name]
({4-[(4R)-4-Methyl-6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl]phenyl}hydrazono)malononitrile [ACD/IUPAC Name]
({4-[(4R)-4-Méthyl-6-oxo-1,4,5,6-tétrahydro-3-pyridazinyl]phényl}hydrazono)malononitrile [French] [ACD/IUPAC Name]
({4-[(4R)-4-Methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl]phenyl}hydrazono)malononitrile
(2-{4-[(4R)-4-Methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl]phenyl}hydrazinyliden)propandinitril
(R)-[[4-(1,4,5,6-Tetrahydro-4-methyl-6-oxo-3-pyridazinyl)phenyl]hydrazono]propanedinitrile
(R)-Simendan
141505-33-1 [RN]
Levosimendan [INN] [Wiki]
Mesoxalonitrile (-)-[p-[(R)-1,4,5,6-tetrahydro-4-methyl-6-oxo-3-pyridazinyl]phenyl]hydrazone
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      C01CX08 Wikidata Q162541
    • Target Organs:

      Calcium Channel inhibitor TargetMol T2530
    • Bio Activity:

      Cardiac troponin C TargetMol T2530
      Levosimendan(OR1259) is a calcium sensitiser used in the management of acutely decompensated congestive heart failure. MedChem Express
      Levosimendan(OR1259) is a calcium sensitiser used in the management of acutely decompensated congestive heart failure.;Target: Levosimendan is a calcium sensitiser used in the management of acutely decompensated congestive heart failure. Levosimendan is an inodilator indicated for the short-term treatment of acutely decompensated severe chronic heart failure, and in situations where conventional therapy is not considered adequate. Levosimendan has shown preliminary positive effects in a range of conditions requiring inotropic support, including right ventricular failure, cardiogenic shock, septic shock, and Takotsubo cardiomyopathy [1]. The cardiovascular effects of levosimendan are exerted via more than an isolated drug-receptor interaction, and involve favorable energetic and neurohormonal changes that are unique in comparison to other types of inodilators [2]. Levosimendan might reduce mortality in cardiac surgery and cardiology settings of adult patients [3]. MedChem Express HY-14286
      Membrane Transporter/Ion Channel TargetMol T2530

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: 1.673
Molar Refractivity: 78.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.59
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 6.85
ACD/KOC (pH 5.5): 126.19
ACD/LogD (pH 7.4): 0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.30
Polar Surface Area: 113 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 57.1±7.0 dyne/cm
Molar Volume: 209.8±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  569.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-012  (Modified Grain method)
    Subcooled liquid VP: 4.51E-010 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):  58.06
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5170.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.175E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -13.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2281
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4150  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3129  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0870
   Biowin6 (MITI Non-Linear Model):   0.0111
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2942
 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):  6.01E-008 Pa (4.51E-010 mm Hg)
  Log Koa (Koawin est  ): 15.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  49.9 
       Octanol/air (Koa) model:  2.15E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.0103 E-12 cm3/molecule-sec
      Half-Life =     0.160 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.915 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    :  5031
      Log Koc:  3.702 

 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 = 1.499 (BCF = 31.57)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.853E+011  hours   (2.022E+010 days)
    Half-Life from Model Lake : 5.294E+012  hours   (2.206E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       5.08e-005       3.83         1000       
   Water     13.5            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.226           8.1e+003     0          
     Persistence Time: 1.75e+003 hr




                    

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