Famotidine C8H15N7O2S3 structure

Flashcard maker : Maxim Beck

Molecular FormulaC8H15N7O2S3
Average mass337.445 Da
Density1.8±0.1 g/cm3
Boiling Point662.4±65.0 °C at 760 mmHg
Flash Point354.4±34.3 °C
Molar Refractivity79.1±0.5 cm3
Polarizability31.3±0.5 10-24cm3
Surface Tension97.3±7.0 dyne/cm
Molar Volume183.6±7.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      163 °C LKT Labs
      [F0150]
      163.5 °C Jean-Claude Bradley Open Melting Point Dataset 16865, 17296, 21922
      163 °C Jean-Claude Bradley Open Melting Point Dataset 8815
    • Experimental LogP:

      -0.398 Vitas-M STK527689
    • Experimental Solubility:

      10 mM in DMSO; protect from light MedChem Express HY-B0377
      DMSO 67 mg/mL; Water <1 mg/mL MedChem Express http://www.medchemexpress.com/Adiphenine-hydrochloride.html, HY-B0377
      Insoluble in water. Soluble in DMF. LKT Labs
      [F0150]
  • Miscellaneous
    • 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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