ChemSpider 2D Image | Torasemide | C16H20N4O3S

Torasemide

  • Molecular FormulaC16H20N4O3S
  • Average mass348.420 Da
  • Monoisotopic mass348.125610 Da
  • ChemSpider ID38123

More details:



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

1-Isopropyl-3-[(4-m-toluidino-3-pyridyl)sulfonyl]urea
3-Isopropylcarbamylsulfonamido-4-(3'-methylphenyl)aminopyridine
3-Pyridinesulfonamide, N-[[(1-methylethyl)amino]carbonyl]-4-[(3-methylphenyl)amino]- [ACD/Index Name]
4-[(3-Methylphenyl)amino]-N-(propan-2-ylcarbamoyl)pyridin-3-sulfonamid [German]
4-[(3-methylphenyl)amino]-N-(propan-2-ylcarbamoyl)pyridine-3-sulfonamide
56211-40-6 [RN]
Demadex [Trade name]
N-(Isopropylcarbamoyl)-4-[(3-methylphenyl)amino]-3-pyridinesulfonamide [ACD/IUPAC Name]
N-(Isopropylcarbamoyl)-4-[(3-méthylphényl)amino]-3-pyridinesulfonamide [French] [ACD/IUPAC Name]
N-(Isopropylcarbamoyl)-4-[(3-methylphenyl)amino]-3-pyridinsulfonamid [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AC 4464 [DBID]
AC-4464 [DBID]
BM 02015 [DBID]
BM-02015 [DBID]
BRN 0498515 [DBID]
CCRIS 6736 [DBID]
D00382 [DBID]
GJ-1090 [DBID]
JDL 464 [DBID]
JDL-464 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      P261; P262 Biosynth Q-201847
    • Target Organs:

      NKCC cotransporter inhibitor TargetMol T1410
    • Drug Status:

      USP, INN, BAN Microsource [01505211]
    • Compound Source:

      synthetic Microsource [01505211]
    • Bio Activity:

      Membrane Transporter/Ion Channel TargetMol T1410
      NKCC cotransportor TargetMol T1410
      Others MedChem Express HY-B0247
      Torsemide is a pyridine-sulfonyl urea type loop diuretic. MedChem Express
      Torsemide is a pyridine-sulfonyl urea type loop diuretic.; Target: Others; Torasemide is a pyridine-sulfonylurea type loop diuretic mainly used in the management of edema associated with congestive heart failure. MedChem Express HY-B0247
      Torsemide is a pyridine-sulfonyl urea type loop diuretic.;Target: ;Torasemide is a pyridine-sulfonylurea type loop diuretic mainly used in the management of edema associated with congestive heart failure. It is also used at low doses for the management of hypertension. Torsemide significantly reduced total HF readmissions (relative risk [RR]: 0.41, 95% CI: 0.28-0.61, p < 0.0001) and HF readmissions (RR: 0.53, 95% CI: 0.33-0.84, p = 0.008) as well as CV readmissions (RR: 0.77, 95% CI: 0.60-0.98, p = 0.03) in patients with at least 1 readmission. Torsemide caused a 14% reduction in all-cause mortality (RR: 0.86 [0.53-1.39], p = 0.54). Torsemide significantly reduces HF and CV-related hospital readmissions in systolic HF. Furthermore, torsemide is associated with a trend in reducing all-cause mortality [1]. Torsemide has several characteristics that make it suitable for treatment of advanced heart failure including longer half-life, increased potency of diuretic action, and ant MedChem Express HY-B0247

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: 1.595
Molar Refractivity: 92.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.53
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 8.79
ACD/KOC (pH 5.5): 64.69
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 2.45
ACD/KOC (pH 7.4): 18.06
Polar Surface Area: 109 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 54.5±3.0 dyne/cm
Molar Volume: 271.4±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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.98E-011  (Modified Grain method)
    Subcooled liquid VP: 5.58E-009 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):  136.6
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  761.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.336E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -14.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2480
   Biowin2 (Non-Linear Model)     :   0.0073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0052  (months      )
   Biowin4 (Primary Survey Model) :   3.1494  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4665
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1654
 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):  7.44E-007 Pa (5.58E-009 mm Hg)
  Log Koa (Koawin est  ): 16.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.03 
       Octanol/air (Koa) model:  1.1E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.4246 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.610 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7861
      Log Koc:  3.895 

 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 = 0.802 (BCF = 6.344)
       log Kow used: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.244E+013  hours   (9.35E+011 days)
    Half-Life from Model Lake : 2.448E+014  hours   (1.02E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       8.53e-008       1.22         1000       
   Water     24.2            1.44e+003    1000       
   Soil      75.7            2.88e+003    1000       
   Sediment  0.0904          1.3e+004     0          
     Persistence Time: 1.85e+003 hr




                    

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