Selexipag C26H32N4O4S structure

C26H32N4O4S structure
Molecular Formula C26H32N4O4S
Average mass 496.622 Da
Density 1.2±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 136.3±0.4 cm3
Polarizability 54.0±0.5 10-24cm3
Surface Tension 50.9±3.0 dyne/cm
Molar Volume 410.2±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2605
      H303;H313;H317;H333;H334;H335;H383 Axon Medchem 2605
      no pictogram Axon Medchem 2605
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P350 Axon Medchem 2605
      Sold with the permission of Nippon Shinyaku Co. Tocris Bioscience 3351
      Warning Axon Medchem 2605
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 3351
      GPCR/G protein MedChem Express HY-14870
      GPCR/G protein; MedChem Express HY-14870
      NS-304(Selexipag; ACT-293987) is an oral, selective prostacyclin receptor agonist for the treatment of pulmonary arterial hypertension. MedChem Express
      NS-304(Selexipag; ACT-293987) is an oral, selective prostacyclin receptor agonist for the treatment of pulmonary arterial hypertension.; IC50 value:; Target: ; NS-304 is an orally available and potent agonist for the PGI(2) receptor (IP receptor). MedChem Express HY-14870
      NS-304(Selexipag; ACT-293987) is an oral, selective prostacyclin receptor agonist for the treatment of pulmonary arterial hypertension.;IC50 value:;Target: NS-304 is an orally available and potent agonist for the PGI(2) receptor (IP receptor). The inhibition constant (K(i)) of MRE-269 for the human IP receptor was 20 nM; in contrast, the K(i) values for other prostanoid receptors were >2.6 microM. MRE-269 was therefore a highly selective agonist for the IP receptor. The plasma concentrations of MRE-269 remained near peak levels for more than 8 h after oral administration of NS-304 to rats and dogs, and NS-304 increased femoral skin blood flow in rats in a long-lasting manner without affecting the hemodynamics. These findings indicate that NS-304 acts as a long-acting IP receptor agonist in vivo. The continuous vasodilation evoked by NS-304 was not attenuated by repeated treatment, indicating that NS-304 is unlikely to cause severe desensitization of the IP receptor in rats. MedChem Express HY-14870
      Prostaglandin Receptor MedChem Express HY-14870
      Prostanoid Receptors Tocris Bioscience 3351
      Selective prostacyclin IP1 receptor agonist Tocris Bioscience 3351
      Selective prostacyclin IP1 receptor agonist (Ki values are 260 and 2100 nM and for human and rat IP receptors, and >10 ?M for EP1-4, DP, FP, and TP receptors). Prodrug for the active form of MRE 26. A
      meliorates vascular endothelial dysfunction and increases femoral skin blood flow in rats. Orally available. Tocris Bioscience 3351
      Selective prostacyclin IP1 receptor agonist (Ki values are 260 and 2100 nM and for human and rat IP receptors, and >10 ?M for EP1-4, DP, FP, and TP receptors). Prodrug for the active form of MRE 26. Ameliorates vascular endothelial dysfunction and increases femoral skin blood flow in rats. Orally available. Tocris Bioscience 3351

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.579
Molar Refractivity: 136.3±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 20.27
ACD/KOC (pH 5.5): 110.82
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 6.91
ACD/KOC (pH 7.4): 37.77
Polar Surface Area: 110 Å2
Polarizability: 54.0±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 410.2±3.0 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) = 4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 704.66 (Adapted Stein & Brown method)
 Melting Pt (deg C): 308.20 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.4E-017 (Modified Grain method)
 Subcooled liquid VP: 1.25E-013 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): 0.08164
 log Kow used: 4.64 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 60.357 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.69E-018 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.724E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.64 (KowWin est)
 Log Kaw used: -15.449 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 20.089
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2147
 Biowin2 (Non-Linear Model) : 0.0022
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.8822 (months )
 Biowin4 (Primary Survey Model) : 2.8433 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.5607
 Biowin6 (MITI Non-Linear Model): 0.0001
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.3840
 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): 1.67E-011 Pa (1.25E-013 mm Hg)
 Log Koa (Koawin est ): 20.089
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.8E+005 
 Octanol/air (Koa) model: 3.01E+007 
 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 = 80.5658 E-12 cm3/molecule-sec
 Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.593 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 : 3.63E+004
 Log Koc: 4.560 

 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 = 2.875 (BCF = 749.4)
 log Kow used: 4.64 (estimated)

 Volatilization from Water:
 Henry LC: 8.69E-018 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.501E+014 hours (6.256E+012 days)
 Half-Life from Model Lake : 1.638E+015 hours (6.825E+013 days)

 Removal In Wastewater Treatment:
 Total removal: 63.14 percent
 Total biodegradation: 0.57 percent
 Total sludge adsorption: 62.57 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 0.000627 3.19 1000 
 Water 7.37 1.44e+003 1000 
 Soil 82.6 2.88e+003 1000 
 Sediment 10 1.3e+004 0 
 Persistence Time: 3.16e+003 hr




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Anna

Would you like to get such a paper? How about receiving a customized one?

Check it out