Mocetinostat C23H20N6O structure

C23H20N6O structure
Molecular Formula C23H20N6O
Average mass 396.444 Da
Density 1.3±0.1 g/cm3
Boiling Point
Flash Point
Molar Refractivity 118.0±0.3 cm3
Polarizability 46.8±0.5 10-24cm3
Surface Tension 71.4±3.0 dyne/cm
Molar Volume 295.7±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2505
      H303;H313;H317;H333;H334;H335;H383 Axon Medchem 2505
      no pictogram Axon Medchem 2505
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P350 Axon Medchem 2505
      Warning Axon Medchem 2505
    • Target Organs:

      HDAC inhibitor TargetMol T2512
    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-12164
      Cell Cycle/DNA Damage; MedChem Express HY-12164
      Chromatin/Epigenetic TargetMol T2512
      HDAC MedChem Express HY-12164
      HDAC1;HDAC2;HDAC11;HDAC3 TargetMol T2512
      MGCD0103 (Mocetinostat) is a potent HDAC inhibitor with IC50 of 0.15, 0.29 and 1.66 ?M for HDAC 1, HDAC 2 and HDAC 3, respectively. MedChem Express HY-12164

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: 1.730
Molar Refractivity: 118.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.21
ACD/KOC (pH 5.5): 627.74
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 61.67
ACD/KOC (pH 7.4): 665.06
Polar Surface Area: 106 Å2
Polarizability: 46.8±0.5 10-24cm3
Surface Tension: 71.4±3.0 dyne/cm
Molar Volume: 295.7±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) = 2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 653.06 (Adapted Stein & Brown method)
 Melting Pt (deg C): 284.09 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.02E-015 (Modified Grain method)
 Subcooled liquid VP: 2.97E-012 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): 23.59
 log Kow used: 2.50 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.017755 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.22E-021 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 8.889E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.50 (KowWin est)
 Log Kaw used: -18.671 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 21.171
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1469
 Biowin2 (Non-Linear Model) : 0.0046
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.7848 (months )
 Biowin4 (Primary Survey Model) : 3.2457 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.6302
 Biowin6 (MITI Non-Linear Model): 0.0001
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.9897
 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): 3.96E-010 Pa (2.97E-012 mm Hg)
 Log Koa (Koawin est ): 21.171
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.58E+003 
 Octanol/air (Koa) model: 3.64E+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 = 78.7991 E-12 cm3/molecule-sec
 Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.629 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 : 2.324E+005
 Log Koc: 5.366 

 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 = 1.225 (BCF = 16.8)
 log Kow used: 2.50 (estimated)

 Volatilization from Water:
 Henry LC: 5.22E-021 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.233E+017 hours (9.305E+015 days)
 Half-Life from Model Lake : 2.436E+018 hours (1.015E+017 days)

 Removal In Wastewater Treatment:
 Total removal: 3.10 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.99 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 1.84e-008 3.26 1000 
 Water 14.7 1.44e+003 1000 
 Soil 85.2 2.88e+003 1000 
 Sediment 0.126 1.3e+004 0 
 Persistence Time: 2.37e+003 hr




 

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