ChemSpider 2D Image | Alrestatin | C14H9NO4

Alrestatin

  • Molecular FormulaC14H9NO4
  • Average mass255.226 Da
  • Monoisotopic mass255.053162 Da
  • ChemSpider ID2036

More details:

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

(1,3-Dioxo-1H-benzo[de]isochinolin-2(3H)-yl)essigsäure [German] [ACD/IUPAC Name]
(1,3-Dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)acetic acid [ACD/IUPAC Name]
1H-Benz[de]isoquinoline-2(3H)-acetic acid, 1,3-dioxo- [ACD/Index Name]
51876-97-2 [RN]
Acide (1,3-dioxo-1H-benzo[de]isoquinoléin-2(3H)-yl)acétique [French] [ACD/IUPAC Name]
Alrestatin [INN] [Wiki]
(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-acetic acid
[51411-04-2] [RN]
1,3-Dioxo-1H-benz(de)isoquinoline-2(3H)-acetate
1,3-Dioxo-1H-benz(de)isoquinoline-2(3H)-acetic acid
More...

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

3816 [DBID]
515DHK15LG [DBID]
AF-399/32018005 [DBID]
AIDS128816 [DBID]
AIDS-128816 [DBID]
AY 22284 [DBID]
AY-22284 [DBID]
BAS 00114817 [DBID]
Bio2_000412 [DBID]
Bio2_000892 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      Aldose Reductase Tocris Bioscience 485
      Aldose reductase MedChem Express HY-B1202
      Aldose reductase inhibitor Tocris Bioscience 0485, 485
      Alrestatin is an inhibitor of aldose reductase, an enzyme involved in the pathogenesis of complications of diabetes mellitus, including diabetic neuropathy. MedChem Express http://www.medchemexpress.com/Alrestatin-sodium.html, HY-B1202
      Enzymes Tocris Bioscience 485
      Metabolic Enzyme/Protease; MedChem Express HY-B1202
      Others MedChem Express HY-B1202
      Reductases Tocris Bioscience 485
      Specific inhibitor of aldose reductase (IC50 = 148 ?M). Attenuates glucose-induced angiotensin II production in rat vascular smooth muscle in vitro. Tocris Bioscience 0485, 485
      Specific inhibitor of aldose reductase (IC50 = 148 muM). Attenuates glucose-induced angiotensin II production in rat vascular smooth muscle in vitro. Tocris Bioscience 485

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 512.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 263.9±25.4 °C
Index of Refraction: 1.715
Molar Refractivity: 66.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.82
ACD/LogD (pH 5.5): -0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.29
ACD/LogD (pH 7.4): -1.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 75 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 74.6±3.0 dyne/cm
Molar Volume: 168.9±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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.6E-011  (Modified Grain method)
    Subcooled liquid VP: 6.29E-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):  97.64
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  316.21 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.25E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.582E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -10.877  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.337
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6987
   Biowin2 (Non-Linear Model)     :   0.5069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9997  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8651  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2327
   Biowin6 (MITI Non-Linear Model):   0.0719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4763
 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):  8.39E-007 Pa (6.29E-009 mm Hg)
  Log Koa (Koawin est  ): 12.337
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.58 
       Octanol/air (Koa) model:  0.533 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6916 E-12 cm3/molecule-sec
      Half-Life =     0.401 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.809 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.22
      Log Koc:  1.183 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  3.25E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.878E+009  hours   (1.199E+008 days)
    Half-Life from Model Lake :  3.14E+010  hours   (1.308E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.00143         9.62         1000       
   Water     29.6            360          1000       
   Soil      70.3            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 647 hr

Click to predict properties on the Chemicalize site


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