ChemSpider 2D Image | Droxinostat | C11H14ClNO3

Droxinostat

  • Molecular FormulaC11H14ClNO3
  • Average mass243.687 Da
  • Monoisotopic mass243.066223 Da
  • ChemSpider ID494185

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-(4-Chlor-2-methylphenoxy)-N-hydroxybutanamid [German] [ACD/IUPAC Name]
4-(4-Chloro-2-methylphenoxy)-N-hydroxybutanamide [ACD/IUPAC Name]
4-(4-Chloro-2-méthylphénoxy)-N-hydroxybutanamide [French] [ACD/IUPAC Name]
99873-43-5 [RN]
Butanamide, 4-(4-chloro-2-methylphenoxy)-N-hydroxy- [ACD/Index Name]
Droxinostat
MFCD01326592
[99873-43-5]
4-(4-chloro-2-methylphenoxy)butanehydroxamic acid
4-(4-chloro-2-methyl-phenoxy)butanehydroxamic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0031029.P001 [DBID]
CBMicro_030914 [DBID]
MLS000109046 [DBID]
SMR000104993 [DBID]
ZINC04148260 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Cell Cycle/DNA Damage MedChem Express HY-13267
      Cell Cycle/DNA Damage; MedChem Express HY-13267
      Droxinostat(NS41080) is a selective inhibitor of HDAC3, HDAC6, and HDAC8 with IC50 of 16.9, 2.47 and 1.46 ?M, respectively; > 8-fold selective against HDAC3 and no inhibition to HDAC1, 2, 4, 5, 7, 9, and 10.; IC50 Value: 16.9 ?M(HDAC3); 2.47 ?M(HDAC6); 1.46 ?M(HDAC8); Target: HDAC3/6/8; in vitro: Droxinostat is originally identified as a sensitizer of PPC-1 cells to FAS and TRAIL by downregulating the expression of c-Fas-associated death domain-like interleukin-1-converting enzyme-like inhibitory protein (c-FLIP). MedChem Express HY-13267
      HDAC MedChem Express HY-13267
  • Gas Chromatography

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: 1.547
Molar Refractivity: 61.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.80
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.33
ACD/KOC (pH 5.5): 300.58
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.09
ACD/KOC (pH 7.4): 297.05
Polar Surface Area: 59 Å2
Polarizability: 24.5±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 194.6±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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-009  (Modified Grain method)
    Subcooled liquid VP: 3.76E-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):  389.4
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1058.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.634E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -11.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.372
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6357
   Biowin2 (Non-Linear Model)     :   0.5886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3211  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4029
   Biowin6 (MITI Non-Linear Model):   0.1900
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0317
 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):  5.01E-006 Pa (3.76E-008 mm Hg)
  Log Koa (Koawin est  ): 13.372
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.598 
       Octanol/air (Koa) model:  5.78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.956 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.9511 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.780 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1684
      Log Koc:  3.226 

 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 = 0.939 (BCF = 8.699)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.528E+009  hours   (2.72E+008 days)
    Half-Life from Model Lake : 7.122E+010  hours   (2.967E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       3.72e-005       7.56         1000       
   Water     20.8            900          1000       
   Soil      79.1            1.8e+003     1000       
   Sediment  0.0946          8.1e+003     0          
     Persistence Time: 1.49e+003 hr




                    

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