Rucaparib C19H18FN3O structure

C19H18FN3O structure
Molecular Formula C19H18FN3O
Average mass 323.364 Da
Density 1.3±0.1 g/cm3
Boiling Point 625.2±55.0 °C at 760 mmHg
Flash Point 331.9±31.5 °C
Molar Refractivity 91.9±0.3 cm3
Polarizability 36.4±0.5 10-24cm3
Surface Tension 52.2±3.0 dyne/cm
Molar Volume 252.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-10617A
      Cell Cycle/DNA Damage; MedChem Express HY-10617A
      PARP MedChem Express HY-10617A
      Rucaparib (AG-014699, PF-01367338) is an inhibitor of PARP with Ki of 1.4 nM for PARP1, also showing binding affinity to eight other PARP domains. MedChem Express
      Rucaparib (AG-014699, PF-01367338) is an inhibitor of PARP with Ki of 1.4 nM for PARP1, also showing binding affinity to eight other PARP domains.; IC50 value: 1.4 nM (Ki) [1]; Target: PARP1; in vitro: Rucaparib is a potent inhibitor of purified full-length human PARP-1 and shows higher inhibition of cellular PARP in LoVo and SW620 cells. MedChem Express HY-10617A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 625.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.6±3.0 kJ/mol
Flash Point: 331.9±31.5 °C
Index of Refraction: 1.649
Molar Refractivity: 91.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.85
ACD/LogD (pH 5.5): -0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.43
Polar Surface Area: 57 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 252.4±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) = 3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 555.14 (Adapted Stein & Brown method)
 Melting Pt (deg C): 238.36 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.33E-012 (Modified Grain method)
 Subcooled liquid VP: 1.07E-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): 1.266
 log Kow used: 3.21 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 112.27 mg/L

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

 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]: 1.791E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.21 (KowWin est)
 Log Kaw used: -15.449 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 18.659
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2023
 Biowin2 (Non-Linear Model) : 0.0004
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9730 (months )
 Biowin4 (Primary Survey Model) : 3.5748 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1145
 Biowin6 (MITI Non-Linear Model): 0.0001
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4558
 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): 1.43E-007 Pa (1.07E-009 mm Hg)
 Log Koa (Koawin est ): 18.659
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 21 
 Octanol/air (Koa) model: 1.12E+006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.999 
 Mackay model : 0.999 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 208.7521 E-12 cm3/molecule-sec
 Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.615 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.801E+005
 Log Koc: 5.255 

 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 = 1.770 (BCF = 58.83)
 log Kow used: 3.21 (estimated)

 Volatilization from Water:
 Henry LC: 8.69E-018 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.212E+014 hours (5.048E+012 days)
 Half-Life from Model Lake : 1.322E+015 hours (5.507E+013 days)

 Removal In Wastewater Treatment:
 Total removal: 7.93 percent
 Total biodegradation: 0.14 percent
 Total sludge adsorption: 7.79 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 5.64e-008 1.23 1000 
 Water 9.89 1.44e+003 1000 
 Soil 89.7 2.88e+003 1000 
 Sediment 0.412 1.3e+004 0 
 Persistence Time: 2.76e+003 hr




 

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