ChemSpider 2D Image | Kifunensine | C8H12N2O6

Kifunensine

  • Molecular FormulaC8H12N2O6
  • Average mass232.191 Da
  • Monoisotopic mass232.069534 Da
  • ChemSpider ID115533
  • defined stereocentres - 5 of 5 defined stereocentres


More details:



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(5R,6R,7S,8R,8aS)-6,7,8-Trihydroxy-5-(hydroxymethyl)hexahydroimidazo[1,2-a]pyridin-2,3-dion [German] [ACD/IUPAC Name]
(5R,6R,7S,8R,8aS)-6,7,8-Trihydroxy-5-(hydroxymethyl)hexahydroimidazo[1,2-a]pyridine-2,3-dione [ACD/IUPAC Name]
(5R,6R,7S,8R,8aS)-6,7,8-Trihydroxy-5-(hydroxyméthyl)hexahydroimidazo[1,2-a]pyridine-2,3-dione [French] [ACD/IUPAC Name]
0NI8960271
109944-15-2 [RN]
Imidazo[1,2-a]pyridine-2,3-dione, hexahydro-6,7,8-trihydroxy-5-(hydroxymethyl)-, (5R,6R,7S,8R,8aS)- [ACD/Index Name]
Kifunensine [Wiki]
(+)-Kifunensine
(5R,6R,7S,8R,8aS)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-2,3-dione
(5R,6R,7S,8R,8AS)-6,7,8-TRIHYDROXY-5-(HYDROXYMETHYL)-HEXAHYDROIMIDAZOLIDINO[1,2-A]PYRIDINE-2,3-DIONE
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  • Experimental Physico-chemical Properties
    • Experimental Solubility:

      Soluble in water and DMSO Axon Medchem 1730
      Soluble to 10 mM in water with sonication Tocris Bioscience 3207
      Soluble to 50 mM in water Tocris Bioscience 3207
      Soluble to 50 mM in water with gentle warming Tocris Bioscience 3207
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1730
      GHS07 Biosynth W-200812
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1730
      H319 Biosynth W-200812
      no pictogram Axon Medchem 1730
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1730
      P305+P351+P338 Biosynth W-200812
      Warning Biosynth W-200812
      Warning Axon Medchem 1730
    • Bio Activity:

      Enzymes Tocris Bioscience 3207
      Glycosylases Tocris Bioscience 3207
      Inhibitor of class I ?-mannosidases Tocris Bioscience 3207
      Inhibitor of class I ?-mannosidases that inhibits glycoprotein processing. Inhibits human endoplasmic reticulum ?-1,2-mannosidase I and Golgi Class I mannosidases IA, IB and IC with Ki values of 130 a nd 23 nM respectively. Tocris Bioscience 3207
      Inhibitor of class I ?-mannosidases that inhibits glycoprotein processing. Inhibits human endoplasmic reticulum ?-1,2-mannosidase I and Golgi Class I mannosidases IA, IB and IC with Ki values of 130 and 23 nM respectively. Tocris Bioscience 3207
      Inhibitor of class I alpha-mannosidases Tocris Bioscience 3207
      Inhibitor of class I alpha-mannosidases that inhibits glycoprotein processing. Inhibits human endoplasmic reticulum alpha-1,2-mannosidase I and Golgi Class I mannosidases IA, IB and IC with Ki values of 130 and 23 nM respectively. Tocris Bioscience 3207

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.706
Molar Refractivity: 48.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: -2.21
ACD/LogD (pH 5.5): -2.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.14
ACD/LogD (pH 7.4): -2.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.13
Polar Surface Area: 130 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 118.9±5.0 dyne/cm
Molar Volume: 125.4±5.0 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) =  -4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-014  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  1e+006
       log Kow used: -4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.33E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.941E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.58  (KowWin est)
  Log Kaw used:  -14.752  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6922
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2175  (weeks       )
   Biowin4 (Primary Survey Model) :   4.4414  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0308
   Biowin6 (MITI Non-Linear Model):   0.8011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4546
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.52E-010 Pa (1.89E-012 mm Hg)
  Log Koa (Koawin est  ): 10.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19E+004 
       Octanol/air (Koa) model:  0.00365 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.226 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.6039 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.517 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    :  10
      Log Koc:  1.000 

 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: -4.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.33E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.06E+013  hours   (8.585E+011 days)
    Half-Life from Model Lake : 2.248E+014  hours   (9.365E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000717        3.03         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 578 hr




                    

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