ChemSpider 2D Image | Fingolimod | C19H33NO2

Fingolimod

  • Molecular FormulaC19H33NO2
  • Average mass307.471 Da
  • Monoisotopic mass307.251129 Da
  • ChemSpider ID97087

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Featured data source



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

Fingolimod [INN] [Wiki]
1,3-Propanediol, 2-amino-2-[2-(4-octylphenyl)ethyl]- [ACD/Index Name]
2-Amino-2-(4-octylphenethyl)propane-1,3-diol
2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propandiol [German] [ACD/IUPAC Name]
2-Amino-2-[2-(4-octylphenyl)ethyl]-1,3-propanediol [ACD/IUPAC Name]
2-Amino-2-[2-(4-octylphényl)éthyl]-1,3-propanediol [French] [ACD/IUPAC Name]
2-Amino-2-[2-(4-octylphenyl)ethyl]propane-1,3-diol
fingolimod; Gilenya
[162359-56-0]
1,3-Propanediol,2-amino-2-[2-(4-octylphenyl)ethyl]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

FTY 720 [DBID]
FTY720 [DBID]
FTY-720 [DBID]
nchembio804-comp4 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-27445]
    • Safety:

      20/21/22 Novochemy [NC-27445]
      20/21/36/37/39 Novochemy [NC-27445]
      GHS07; GHS09 Novochemy [NC-27445]
      H332; H403 Novochemy [NC-27445]
      P301+P310; P337+P313 Novochemy [NC-27445]
      R22 Novochemy [NC-27445]
      Warning Novochemy [NC-27445]
    • Bio Activity:

      Fingolimod(FTY720 free base) is a S1P antagonist with IC50 of 0.033 nM. MedChem Express
      Fingolimod(FTY720 free base) is a S1P antagonist with IC50 of 0.033 nM.; Target: S1P; Fingolimod(FTY720 free base) is a S1P antagonist with IC50 of 0.033 nM. MedChem Express HY-11063
      GPCR/G protein MedChem Express HY-11063
      GPCR/G protein; MedChem Express HY-11063
      LPL Receptor MedChem Express HY-11063

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

Density: 1.0±0.1 g/cm3
Boiling Point: 479.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.4±3.0 kJ/mol
Flash Point: 243.8±28.7 °C
Index of Refraction: 1.531
Molar Refractivity: 93.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.25
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 1.58
ACD/KOC (pH 5.5): 6.43
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 6.70
ACD/KOC (pH 7.4): 27.26
Polar Surface Area: 66 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 302.4±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-010  (Modified Grain method)
    Subcooled liquid VP: 3.59E-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):  5.106
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.416 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.637E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -9.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1063
   Biowin2 (Non-Linear Model)     :   0.9631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8006  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6849  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5872
   Biowin6 (MITI Non-Linear Model):   0.4721
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1560
 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):  4.79E-007 Pa (3.59E-009 mm Hg)
  Log Koa (Koawin est  ): 14.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.27 
       Octanol/air (Koa) model:  36.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.3166 E-12 cm3/molecule-sec
      Half-Life =     0.226 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.713 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1299
      Log Koc:  3.114 

 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 = 1.568 (BCF = 36.97)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.033E+007  hours   (2.097E+006 days)
    Half-Life from Model Lake :  5.49E+008  hours   (2.288E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       0.0684          5.43         1000       
   Water     13              360          1000       
   Soil      68.8            720          1000       
   Sediment  18.1            3.24e+003    0          
     Persistence Time: 847 hr




                    

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