ChemSpider 2D Image | GIT 27 | C11H11NO3

GIT 27

  • Molecular FormulaC11H11NO3
  • Average mass205.210 Da
  • Monoisotopic mass205.073898 Da
  • ChemSpider ID8973577

More details:

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

(3-Phenyl-4,5-dihydro-1,2-oxazol-5-yl)acetic acid [ACD/IUPAC Name]
(3-Phenyl-4,5-dihydro-1,2-oxazol-5-yl)essigsäure [German] [ACD/IUPAC Name]
2-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)acetic acid
5-Isoxazoleacetic acid, 4,5-dihydro-3-phenyl- [ACD/Index Name]
6501-72-0 [RN]
Acide (3-phényl-4,5-dihydro-1,2-oxazol-5-yl)acétique [French] [ACD/IUPAC Name]
GIT 27
(S,R)-3-phenyl-4,5-dihydro-5-isoxazole acetic acid
[6501-72-0] [RN]
2-(3-phenyl-4,5-dihydroisoxazol-5-yl)acetic acid
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      IL inhibitor TargetMol T1813

    • Bio Activity:

      Cell Biology Tocris Bioscience 3270
      Cytokine and NF-kB Signaling Tocris Bioscience 3270
      Cytokines Tocris Bioscience 3270
      IL-1??, TNF-??, IL-10 TargetMol T1813
      Immunology/Inflammation TargetMol T1813
      Immunomodulator; reduces production of pro-inflammatory cytokines Tocris Bioscience 3270
      Orally active immunomodulatory agent that primarily targets macrophages. Inhibits TNF-? secretion via interference of macrophage toll-like receptor (TLR) 4 and TLR 2/6 signaling pathway. Also reduces the secretion of pro-inflammatory cytokines IL1-?, IL-10 and IFN-?. Antidiabetogenic; prevents IL-? and IFN-?-induced pancreatic islet cell death in vitro. Tocris Bioscience 3270
      Orally active immunomodulatory agent that primarily targets macrophages. Inhibits TNF-? secretion via interference of macrophage toll-like receptor (TLR) 4 and TLR 2/6 signaling pathway. Also reduces the secretion of pro-inflammatory cytokines IL1-?, IL-10 and IFN-?. Antidiabetogenic; prevents IL-? and IFN-?-induced pancreatic islet cell death in vitro. Tocris Bioscience 3270
      Orally active immunomodulatory agent that primarily targets macrophages. Inhibits TNF-alpha secretion via interference of macrophage toll-like receptor (TLR) 4 and TLR 2/6 signaling pathway. Also reduces the secretion of pro-inflammatory cytokines IL1-beta, IL-10 and IFN-gamma. Antidiabetogenic; prevents IL-beta and IFN-gamma-induced pancreatic islet cell death in vitro. Tocris Bioscience 3270
      Others MedChem Express HY-15507
      Signal Transduction Tocris Bioscience 3270
      VGX-1027(GIT27) is an isoxazole compound that exhibits various immunomodulatory properties; reduce the secretion of IL-1beta, TNF-alpha and IL-10 from purified murine macrophages. MedChem Express
      VGX-1027(GIT27) is an isoxazole compound that exhibits various immunomodulatory properties; reduce the secretion of IL-1beta, TNF-alpha and IL-10 from purified murine macrophages.; IC50 value: ; Target: immunomodulator; Administration of VGX-1027 to NOD mice with spontaneous or accelerated forms of diabetes induced either by injection of cyclophosphamide or by transfer of spleen cells from acutely diabetic syngeneic donors markedly reduced the cumulative incidence of diabetes and insulitis. MedChem Express HY-15507
      VGX-1027(GIT27) is an isoxazole compound that exhibits various immunomodulatory properties; reduce the secretion of IL-1beta, TNF-alpha and IL-10 from purified murine macrophages.;IC50 value: ;Target: immunomodulatorAdministration of VGX-1027 to NOD mice with spontaneous or accelerated forms of diabetes induced either by injection of cyclophosphamide or by transfer of spleen cells from acutely diabetic syngeneic donors markedly reduced the cumulative incidence of diabetes and insulitis. In addition, VGX-1027 given either i.p. or p.o. to CBA/H mice made diabetic with multiple low doses of streptozotocin successfully counteracted the development of destructive insulitis and hyperglycemia [1]. VGX-1027 appeared to spare T cell function as it was unable to modify the proliferation and/or secretion of IL-2, IFN-gamma and IL-4 induced in purified murine CD4+ T cells from stimulation with either CD3+CD28 or ConA [2]. VGX-1027 inhibited both proliferation of enterobacterial antigen-react MedChem Express HY-15507

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

Density: 1.3±0.1 g/cm3
Boiling Point: 381.4±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.4±3.0 kJ/mol
Flash Point: 184.5±25.7 °C
Index of Refraction: 1.601
Molar Refractivity: 54.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.15
ACD/LogD (pH 7.4): -1.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 59 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 49.3±7.0 dyne/cm
Molar Volume: 158.4±7.0 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) =  1.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.06E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000108 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):  2192
       log Kow used: 1.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89.454 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.61E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.116E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (KowWin est)
  Log Kaw used:  -7.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.518
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8506
   Biowin2 (Non-Linear Model)     :   0.9267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1323  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9421  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4055
   Biowin6 (MITI Non-Linear Model):   0.2448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7093
 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):  0.0144 Pa (0.000108 mm Hg)
  Log Koa (Koawin est  ): 9.518
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000208 
       Octanol/air (Koa) model:  0.000809 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00747 
       Mackay model           :  0.0164 
       Octanol/air (Koa) model:  0.0608 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9198 E-12 cm3/molecule-sec
      Half-Life =     1.546 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.548 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  536.2
      Log Koc:  2.729 

 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: 1.95 (estimated)

 Volatilization from Water:
    Henry LC:  6.61E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.269E+006  hours   (5.287E+004 days)
    Half-Life from Model Lake : 1.384E+007  hours   (5.768E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  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       0.0129          37.1         1000       
   Water     23.4            360          1000       
   Soil      76.5            720          1000       
   Sediment  0.0783          3.24e+003    0          
     Persistence Time: 702 hr

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