Givinostat C24H27N3O4 structure

C24H27N3O4 structure
Molecular Formula C24H27N3O4
Average mass 421.489 Da
Density 1.3±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 122.3±0.3 cm3
Polarizability 48.5±0.5 10-24cm3
Surface Tension 56.7±3.0 dyne/cm
Molar Volume 334.6±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-14842
      Cell Cycle/DNA Damage; MedChem Express HY-14842
      Givinostat (ITF-2357) is a potent HDAC inhibitor for Maize HD2, HD1-B and HD1-A with IC50 of 10 nM, 7.5 nM and 16 nM,respectively.; IC50 value: 10 nM (for HD2), 7.5 nM (for HD1-B), 16 nM (for HD1-A) [2]; Target: HDAC; Givinostat is an HDAC inhibitor, has anti-fibrotic activities, by regulating the acetylation of NF-?B and SOD2, stimulating oxidative stress, activating mitochondrial pathways, inhibiting proliferation of JS-1 cell line, and inducing apoptosis. MedChem Express HY-14842
      HDAC MedChem Express HY-14842

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.652
Molar Refractivity: 122.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.50
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.01
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.30
Polar Surface Area: 91 Å2
Polarizability: 48.5±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 334.6±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) = 3.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 641.74 (Adapted Stein & Brown method)
 Melting Pt (deg C): 278.81 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.1E-017 (Modified Grain method)
 Subcooled liquid VP: 6.98E-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): 0.8772
 log Kow used: 3.99 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2.1361 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.17E-019 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 6.955E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.99 (KowWin est)
 Log Kaw used: -17.052 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 21.042
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4212
 Biowin2 (Non-Linear Model) : 0.0149
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9662 (months )
 Biowin4 (Primary Survey Model) : 3.1452 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.5997
 Biowin6 (MITI Non-Linear Model): 0.0003
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.3149
 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): 9.31E-013 Pa (6.98E-015 mm Hg)
 Log Koa (Koawin est ): 21.042
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.22E+006 
 Octanol/air (Koa) model: 2.7E+008 
 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 = 206.6533 E-12 cm3/molecule-sec
 Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.621 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 : 1.71E+005
 Log Koc: 5.233 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 8.226E-002 L/mol-sec
 Kb Half-Life at pH 8: 97.517 days 
 Kb Half-Life at pH 7: 2.670 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.374 (BCF = 236.5)
 log Kow used: 3.99 (estimated)

 Volatilization from Water:
 Henry LC: 2.17E-019 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 5.539E+015 hours (2.308E+014 days)
 Half-Life from Model Lake : 6.043E+016 hours (2.518E+015 days)

 Removal In Wastewater Treatment:
 Total removal: 29.61 percent
 Total biodegradation: 0.32 percent
 Total sludge adsorption: 29.29 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 0.000254 1.24 1000 
 Water 8.54 1.44e+003 1000 
 Soil 89 2.88e+003 1000 
 Sediment 2.5 1.3e+004 0 
 Persistence Time: 2.91e+003 hr




 

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