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]
3816
515DHK15LG
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]
More...

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

AF-399/32018005 [DBID]
AIDS128816 [DBID]
AIDS-128816 [DBID]
AY 22284 [DBID]
BAS 00114817 [DBID]
Bio2_000412 [DBID]
Bio2_000892 [DBID]
BRN 0244370 [DBID]
CBDivE_001884 [DBID]
CBDivE_003810 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Compound Source:

      synthetic; AY-22284A Microsource [01502053]
    • Bio Activity:

      Aldose Reductase Tocris Bioscience 485
      Aldose reductase MedChem Express HY-B1202
      Aldose reductase inhibitor Tocris Bioscience 0485, 485
      Aldose reductase inhibitor investigated for treatment of diabetic polyneuropathy Zerenex Molecular [ZBioX-0621]
      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

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




                    

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