vardenafil C23H32N6O4S structure

C23H32N6O4S structure
Molecular Formula C23H32N6O4S
Average mass 488.603 Da
Density 1.4±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 130.6±0.5 cm3
Polarizability 51.8±0.5 10-24cm3
Surface Tension 53.4±7.0 dyne/cm
Molar Volume 355.5±7.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      PDE inhibitor TargetMol T0096
    • Drug Status:

      approved BIONET-Key Organics KS-5073
    • Bio Activity:

      Metabolic Enzyme/Protease; MedChem Express HY-B0442
      Metabolism TargetMol T0096
      Others MedChem Express HY-B0442
      PDE MedChem Express HY-B0442
      PDE1, 5 TargetMol T0096
      Vardenafil is a PDE5 inhibitor used for treating erectile dysfunction. MedChem Express
      Vardenafil is a PDE5 inhibitor used for treating erectile dysfunction.; Target: PDE5; Vardenafil specifically inhibited the hydrolysis of cGMP by PDE5 with an IC50 of 0.7 nM (6.6 nM). MedChem Express HY-B0442
      Vardenafil is a PDE5 inhibitor used for treating erectile dysfunction.;Target: PDE5Vardenafil specifically inhibited the hydrolysis of cGMP by PDE5 with an IC50 of 0.7 nM (6.6 nM). In contrast, the IC50 of vardenafil for PDE1 was 180 nM; for PDE6, 11 nM; for PDE2, PDE3 and PDE4, more than 1000 nM. Relative to PDE5, the ratios of the IC50 for PDE1 were 257 (60), for PDE6 16 (7.4). Vardenafil significantly enhanced the SNP-induced relaxation of human trabecular smooth muscle at 3 nM (10 nM). Vardenafil also significantly potentiated both ACh-induced and transmural electrical stimulation-induced relaxation of trabecular smooth muscle [1]. Both vardenafil doses(10 mg or 20 mg) significantly enhanced the rates of successful penetration (P < 0.0001) and successful intercourse (P < 0.0001) compared with placebo. Vardenafil treatment was effective in increasing intercourse success rates at all levels of baseline ED severity, at each level of plasma HbA1c, and for type 1 and 2 diabetes [2]. MedChem Express HY-B0442
  • Gas Chromatography

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.656
Molar Refractivity: 130.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.82
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 13.07
ACD/KOC (pH 7.4): 192.74
Polar Surface Area: 118 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 53.4±7.0 dyne/cm
Molar Volume: 355.5±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) = 2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 776.98 (Adapted Stein & Brown method)
 Melting Pt (deg C): 341.98 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.43E-019 (Modified Grain method)
 Subcooled liquid VP: 1.39E-015 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): 3.514
 log Kow used: 2.79 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 137.17 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 : 1.94E-021 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.275E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.79 (KowWin est)
 Log Kaw used: -19.101 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 21.891
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5509
 Biowin2 (Non-Linear Model) : 0.0601
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.6568 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.7949 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3923
 Biowin6 (MITI Non-Linear Model): 0.0003
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.4814
 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): 1.85E-013 Pa (1.39E-015 mm Hg)
 Log Koa (Koawin est ): 21.891
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.62E+007 
 Octanol/air (Koa) model: 1.91E+009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 167.8793 E-12 cm3/molecule-sec
 Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.765 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.08E+006
 Log Koc: 6.034 

 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 = 1.448 (BCF = 28.04)
 log Kow used: 2.79 (estimated)

 Volatilization from Water:
 Henry LC: 1.94E-021 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6.671E+017 hours (2.78E+016 days)
 Half-Life from Model Lake : 7.277E+018 hours (3.032E+017 days)

 Removal In Wastewater Treatment:
 Total removal: 4.25 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 4.14 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 8.77e-006 1.53 1000 
 Water 8.54 4.32e+003 1000 
 Soil 91.3 8.64e+003 1000 
 Sediment 0.144 3.89e+004 0 
 Persistence Time: 5.8e+003 hr




 

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