ChemSpider 2D Image | Famotidine | C8H15N7O2S3

Famotidine

  • Molecular FormulaC8H15N7O2S3
  • Average mass337.445 Da
  • Monoisotopic mass337.044922 Da
  • ChemSpider ID3208

More details:



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

5217
5QZO15J2Z8
76824-35-6 [RN]
famotidina [Spanish]
famotidinum [Latin]
Gaster [Trade name]
Pepcid [Trade name]
Pepcidine [Trade name]
Propanimidamide, 3-(((2-((aminoiminomethyl)amino)-4-thiazolyl)methyl)thio)-N-(aminosulfonyl)-
More...

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

AIDS123120 [DBID]
AIDS-123120 [DBID]
CHEBI:4975 [DBID]
D00318 [DBID]
DivK1c_000545 [DBID]
EU-0100497 [DBID]
F6889_SIGMA [DBID]
HSDB 3572 [DBID]
KBio1_000545 [DBID]
KBio2_001722 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      A02BA03 Wikidata Q411159
    • Target Organs:

      Histamine Receptor antagonist TargetMol T1627
    • Drug Status:

      approved BIONET-Key Organics HS-0054
    • Compound Source:

      synthetic Microsource [01501003]
    • Bio Activity:

      . Zerenex Molecular [ZBioX-0606]
      Famotidine is a competitive histamine H2-receptor antagonist. MedChem Express http://www.medchemexpress.com/Adiphenine-hydrochloride.html, HY-B0377
      Famotidine is a competitive histamine H2-receptor antagonist. Its main pharmacodynamic effect is the inhibition of gastric secretion.;Target: Histamine H2 ReceptorFamotidine is a histamine H2-receptor antagonist that inhibits stomach acid production, and it is commonly used in the treatment of peptic ulcer disease (PUD) and gastroesophageal reflux disease (GERD/GORD). Famotidine Group(2 mg/kg/day) were significantly lower than the equivalent parameters for the Control Group on both the third and seventh days post-surgery. famotidine exerts detrimental effects on the anastomotic bursting pressure and hydroxyproline content of perianastomotic tissues in the colon of rats [1]. famotidine increased the transgastric potential difference (PD) and promoted the recovery of decreased transgastric PD induced by acidified ethanol in rats. The preventive effect of famotidine on gastric lesions is attributable not only to suppression of acid secretion but to activation of the gastric mucosal de MedChem Express HY-B0377
      GPCR/G protein MedChem Express HY-B0377
      GPCR/G protein; Immunology/Inflammation; MedChem Express HY-B0377
      Histamine H2 receptor TargetMol T1627
      Histamine Receptor MedChem Express HY-B0377
      Neuroscience TargetMol T1627

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

Density: 1.8±0.1 g/cm3
Boiling Point: 662.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.4±3.0 kJ/mol
Flash Point: 354.4±34.3 °C
Index of Refraction: 1.808
Molar Refractivity: 79.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.40
ACD/LogD (pH 5.5): -2.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.02
Polar Surface Area: 238 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 97.3±7.0 dyne/cm
Molar Volume: 183.6±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) =  -0.65
    Log Kow (Exper. database match) =  -0.64
       Exper. Ref:  Islam,MS & Narurkar.MM (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-010  (Modified Grain method)
    MP  (exp database):  163.5 deg C
    Subcooled liquid VP: 7.83E-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):  1271
       log Kow used: -0.64 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1000 mg/L (20 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.44E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.030E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.64  (exp database)
  Log Kaw used:  -21.653  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5869
   Biowin2 (Non-Linear Model)     :   0.1439
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4535  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3609  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2404
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7853
 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):  1.04E-006 Pa (7.83E-009 mm Hg)
  Log Koa (Koawin est  ): 21.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.87 
       Octanol/air (Koa) model:  2.53E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.1752 E-12 cm3/molecule-sec
      Half-Life =     0.124 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.489 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.881E+004
      Log Koc:  4.274 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.64 (expkow database)

 Volatilization from Water:
    Henry LC:  5.44E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.977E+020  hours   (8.238E+018 days)
    Half-Life from Model Lake : 2.157E+021  hours   (8.986E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.66e-015       2.98         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 975 hr




                    

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