ChemSpider 2D Image | zaltidine | C8H10N6S

zaltidine

  • Molecular FormulaC8H10N6S
  • Average mass222.270 Da
  • Monoisotopic mass222.068771 Da
  • ChemSpider ID50603

More details:






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

(4-(2-Methyl-1H-imidazol-4-yl)-2-thiazolyl)guanidine
1-(4-(2-methyl-1H-imidazol-5-yl)thiazol-2-yl)guanidine
2-[4-(2-methyl-1H-imidazol-4-yl)-1,3-thiazol-2-yl]guanidine
2-[4-(2-Methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidin [German] [ACD/IUPAC Name]
2-[4-(2-Methyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine [ACD/IUPAC Name]
2-[4-(2-Méthyl-1H-imidazol-5-yl)-1,3-thiazol-2-yl]guanidine [French] [ACD/IUPAC Name]
54HY424479
85604-00-8 [RN]
guanidine, N''-[4-(2-methyl-1H-imidazol-4-yl)-2-thiazolyl]-
Guanidine, N''-[4-(2-methyl-1H-imidazol-5-yl)-2-thiazolyl]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5807 [DBID]
CP-57361 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      GPCR/G protein MedChem Express HY-15541
      GPCR/G protein; MedChem Express HY-15541
      Histamine Receptor MedChem Express HY-15541
      Zaltidine(CP-57361) is a H2-receptor antagonist, which has the antisecretory action. MedChem Express
      Zaltidine(CP-57361) is a H2-receptor antagonist, which has the antisecretory action.; IC50 Value: ; Target: H2 receptor; in vitro:; in vivo: In eight healthy male volunteers single oral doses of 5 mg, 25 mg and 100 mg produced dose-related inhibition of basal and pentagastrin-stimulated acid output (M.A.O.) with an estimated ID50 of 40 mg for the latter. MedChem Express HY-15541
      Zaltidine(CP-57361) is a H2-receptor antagonist, which has the antisecretory action.;IC50 Value: ;Target: H2 receptor;In vitro:;In vivo: In eight healthy male volunteers single oral doses of 5 mg, 25 mg and 100 mg produced dose-related inhibition of basal and pentagastrin-stimulated acid output (M.A.O.) with an estimated ID50 of 40 mg for the latter. In eight subjects with duodenal ulceration single 100 mg and 200 mg doses produced 85% and 97% inhibition of M.A.O. at peak (3 h post-dose) and 20% and 23% inhibition at 24 h, respectively; inhibition of basal acid output was 97% at 3 h and 50% at 24 h with both doses [1]. One hundred and thirty-five patients were randomly allocated to 4 weeks' treatment with either 150 mg zaltidine once daily or placebo. Fifty-nine were treated for a full 4 weeks with zaltidine before the trial was stopped. Healing rates after 4 weeks of zaltidine and placebo were 86% and 19%, respectively (p less than 0.001) [2]. MedChem Express HY-15541

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

Density: 1.7±0.1 g/cm3
Boiling Point: 622.9±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.3±3.0 kJ/mol
Flash Point: 330.5±29.3 °C
Index of Refraction: 1.844
Molar Refractivity: 58.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 0.99
ACD/LogD (pH 5.5): -1.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.43
Polar Surface Area: 134 Å2
Polarizability: 23.0±0.5 10-24cm3
Surface Tension: 79.1±7.0 dyne/cm
Molar Volume: 130.4±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-009  (Modified Grain method)
    Subcooled liquid VP: 1.51E-007 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):  1.231e+004
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.274E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -16.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6969
   Biowin2 (Non-Linear Model)     :   0.6092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6354  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4600  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1118
   Biowin6 (MITI Non-Linear Model):   0.0351
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2735
 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):  2.01E-005 Pa (1.51E-007 mm Hg)
  Log Koa (Koawin est  ): 18.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.149 
       Octanol/air (Koa) model:  5.55E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.843 
       Mackay model           :  0.923 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.4700 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.057 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.883 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1625
      Log Koc:  3.211 

 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 = 0.606 (BCF = 4.033)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.42E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.607E+015  hours   (6.695E+013 days)
    Half-Life from Model Lake : 1.753E+016  hours   (7.304E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       5.05e-011       2.11         1000       
   Water     28.9            900          1000       
   Soil      71              1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.27e+003 hr




                    

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