Talarozole C21H23N5S structure

C21H23N5S structure
Molecular Formula C21H23N5S
Average mass 377.506 Da
Density 1.3±0.1 g/cm3
Boiling Point 561.0±60.0 °C at 760 mmHg
Flash Point 293.1±32.9 °C
Molar Refractivity 112.7±0.5 cm3
Polarizability 44.7±0.5 10-24cm3
Surface Tension 49.7±7.0 dyne/cm
Molar Volume 298.9±7.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Cytochrome P450 MedChem Express HY-14531
      Metabolism/Protease MedChem Express HY-14531
      Metabolism/Protease; MedChem Express HY-14531
      Talarozole(R115866) is a potent and selective inhibitor of cytochrome P450 26-mediated breakdown of endogenous all-trans retinoic acid for the treatment of psoriasis and acne.; IC50 Value: ; Target: CYP26; in vitro: Talarozole treatment increased the mRNA expression of CRABP2, KRT4, CYP26A1 and CYP26B1 dose dependently, and decreased theexpression of KRT2 and IL-1alpha compared with vehicle-treated skin. MedChem Express HY-14531
      Talarozole(R115866) is a potent and selective inhibitor of cytochrome P450 26-mediated breakdown of endogenous all-trans retinoic acid for the treatment of psoriasis and acne.;IC50 Value: ;Target: CYP26;In vitro: Talarozole treatment increased the mRNA expression of CRABP2, KRT4, CYP26A1 and CYP26B1 dose dependently, and decreased theexpression of KRT2 and IL-1alpha compared with vehicle-treated skin. No mRNA change in retinol-metabolizing enzymes was obtained. There was no induction of epidermal thickness or overt skin inflammation in talarozole-treated skin. Immunofluorescence analysis confirmed an upregulation of KRT4 protein, but no upregulation of CYP26A1 and CYP26B1 expression was detected [1] [2].;In vivo: Talarozole slightly diffused into the skin only when dissolved in propylene glycol, isopropyl myristate or ethanol. Although only 0.1% of the dose applied was found in the skin itself after 12-24 h, this was sufficient to achieve local concentrations well above the half-m MedChem Express HY-14531

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

Density: 1.3±0.1 g/cm3
Boiling Point: 561.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 293.1±32.9 °C
Index of Refraction: 1.678
Molar Refractivity: 112.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2459.93
ACD/KOC (pH 5.5): 9295.53
ACD/LogD (pH 7.4): 4.77
ACD/BCF (pH 7.4): 2470.66
ACD/KOC (pH 7.4): 9336.08
Polar Surface Area: 84 Å2
Polarizability: 44.7±0.5 10-24cm3
Surface Tension: 49.7±7.0 dyne/cm
Molar Volume: 298.9±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) = 6.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 515.76 (Adapted Stein & Brown method)
 Melting Pt (deg C): 219.96 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.04E-011 (Modified Grain method)
 Subcooled liquid VP: 1.09E-008 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): 0.03007
 log Kow used: 6.03 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.33468 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.47E-013 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.493E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.03 (KowWin est)
 Log Kaw used: -11.221 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 17.251
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3341
 Biowin2 (Non-Linear Model) : 0.0139
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2300 (months )
 Biowin4 (Primary Survey Model) : 3.1947 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.4472
 Biowin6 (MITI Non-Linear Model): 0.0007
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.6360
 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): 1.45E-006 Pa (1.09E-008 mm Hg)
 Log Koa (Koawin est ): 17.251
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.06 
 Octanol/air (Koa) model: 4.38E+004 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.987 
 Mackay model : 0.994 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 385.0884 E-12 cm3/molecule-sec
 Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 19.998 Min
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 8.078E+006
 Log Koc: 6.907 

 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 = 3.940 (BCF = 8715)
 log Kow used: 6.03 (estimated)

 Volatilization from Water:
 Henry LC: 1.47E-013 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 7.739E+009 hours (3.224E+008 days)
 Half-Life from Model Lake : 8.442E+010 hours (3.518E+009 days)

 Removal In Wastewater Treatment:
 Total removal: 92.28 percent
 Total biodegradation: 0.77 percent
 Total sludge adsorption: 91.51 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 4.48e-005 0.667 1000 
 Water 2.33 1.44e+003 1000 
 Soil 49.8 2.88e+003 1000 
 Sediment 47.9 1.3e+004 0 
 Persistence Time: 5.26e+003 hr




 

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