ChemSpider 2D Image | Nafamostat | C19H17N5O2

Nafamostat

  • Molecular FormulaC19H17N5O2
  • Average mass347.371 Da
  • Monoisotopic mass347.138214 Da
  • ChemSpider ID4260

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

4-[(Aminoiminomethyl)amino]benzoic Acid 6-(Aminoiminomethyl)-2-naphthalenyl Ester
4-[(Diaminométhylène)amino]benzoate de 6-carbamimidoyl-2-naphtyle [French] [ACD/IUPAC Name]
4-Carbamimidamidobenzoate de 6-carbamimidoyl-2-naphtyle [French] [ACD/IUPAC Name]
5682
6-Amidino-2-naphthyl-4-guanidinobenzoate
6-Carbamimidoyl-2-naphthyl 4-[(diaminomethylene)amino]benzoate [ACD/IUPAC Name]
6-Carbamimidoyl-2-naphthyl 4-carbamimidamidobenzoate [ACD/IUPAC Name]
6-Carbamimidoyl-2-naphthyl-4-[(diaminomethylen)amino]benzoat [German] [ACD/IUPAC Name]
6-Carbamimidoyl-2-naphthyl-4-carbamimidamidobenzoat [German] [ACD/IUPAC Name]
6-carbamimidoylnaphthalen-2-yl 4-carbamimidamidobenzoate
More...

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

FUT 175 [DBID]
FUT-175 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      Proteases Tocris Bioscience 3081
    • Bio Activity:

      Metabolism/Protease MedChem Express HY-B0190
      Metabolism/Protease; MedChem Express HY-B0190
      Nafamostat is a broad spectrum serine protease inhibitor, kallikrein inhibitor, and inhibits blood coagulation; is also a possible complement inhibitor. MedChem Express
      Nafamostat is a broad spectrum serine protease inhibitor, kallikrein inhibitor, and inhibits blood coagulation; is also a possible complement inhibitor.; Target: Serine Protease; Tranilast (FUT-175) is an antiallergic drug for bronchial asthma. MedChem Express HY-B0190
      Nafamostat is a broad spectrum serine protease inhibitor, kallikrein inhibitor, and inhibits blood coagulation; is also a possible complement inhibitor.;Target: Serine Protease;Tranilast (FUT-175) is an antiallergic drug for bronchial asthma. It has been used for the treatment of allergic disorders such as asthma, allergic rhinitis and atopic dermatitis. It has also been investigated for use as an antiproliferative drug on drug-eluting stents.A 20-40 mg/h dose of FUT-175 prolonged coagulation time sufficiently in the instrumental blood of the extracorporeal circuit but not in the systemic blood. Its anticoagulant activity decreased immediately after hemodialysis. Therefore, we could manage all patients without any bleeding trouble during hemodialysis with FUT-175 as an anticoagulant. Although there were side effects of FUT-175, such as nausea, vomiting, itching and eruption, they were not serious, and FUT-175 could be administered without interruption. FUT-175 seems to be useful a MedChem Express HY-B0190
      Ser/Thr Protease MedChem Express HY-B0190
      Serine protease inhibitor, inhibits tryptase Tocris Bioscience 3081

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

Density: 1.4±0.1 g/cm3
Boiling Point: 637.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.1±3.0 kJ/mol
Flash Point: 339.1±34.3 °C
Index of Refraction: 1.694
Molar Refractivity: 95.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.93
ACD/LogD (pH 5.5): -1.12
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.04
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 141 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 61.9±7.0 dyne/cm
Molar Volume: 248.4±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-011  (Modified Grain method)
    Subcooled liquid VP: 2.16E-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):  334.4
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91343 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.709E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -18.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7563
   Biowin2 (Non-Linear Model)     :   0.8962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5717  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5755  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1046
   Biowin6 (MITI Non-Linear Model):   0.0207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0536
 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):  2.88E-007 Pa (2.16E-009 mm Hg)
  Log Koa (Koawin est  ): 19.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.4 
       Octanol/air (Koa) model:  1.86E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.6825 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.356 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.509E+005
      Log Koc:  5.545 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.374E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.978  years  
  Kb Half-Life at pH 7:      29.785  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.457 (BCF = 2.867)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.07E+017  hours   (4.458E+015 days)
    Half-Life from Model Lake : 1.167E+018  hours   (4.863E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       7.42e-011       2.71         1000       
   Water     32.9            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr




                    

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