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ChemSpider 2D Image | Nalfurafine | C28H32N2O5

Nalfurafine

  • Molecular FormulaC28H32N2O5
  • Average mass476.564 Da
  • Monoisotopic mass476.231110 Da
  • ChemSpider ID4949003
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(2E)-N-[(5α,6β)-17-(Cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-yl]-3-(3-furyl)-N-methylacrylamid [German] [ACD/IUPAC Name]
(2E)-N-[(5α,6β)-17-(Cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-yl]-3-(3-furyl)-N-methylacrylamide [ACD/IUPAC Name]
(2E)-N-[(5α,6β)-17-(cyclopropylmethyl)-3,14-dihydroxy-4,5-epoxymorphinan-6-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
(2E)-N-[(5α,6β)-17-(Cyclopropylméthyl)-3,14-dihydroxy-4,5-époxymorphinane-6-yl]-3-(3-furyl)-N-méthylacrylamide [French] [ACD/IUPAC Name]
(E)-N-(17-(cyclopropylmethyl)-4,5α-epoxy-3,14-dihydroxymorphinan-6β-yl)-3-(furan-3-yl)-N-methylprop-2-enamide
152657-84-6 [RN]
2-Propenamide, N-[(5α,6β)-17-(cyclopropylmethyl)-4,5-epoxy-3,14-dihydroxymorphinan-6-yl]-3-(3-furanyl)-N-methyl-, (2E)- [ACD/Index Name]
Nalfurafine [INN] [Wiki]
UNII:XC41AVD567
(2E)-N-[(1S,5R,13R,14R,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7,9,11(18)-trien-14-yl]-3-(furan-3-yl)-N-methylprop-2-enamide
More...

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

TRK 820 [DBID]
TRK-820 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      GPCR/G protein MedChem Express HY-12745
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-12745
      Nalfurafine(TRK-820) is an opioid ?-selective agonist; has been approved in Japan for treatment of itch in patients with chronic kidney disease.; IC50 value:; Target: opioid ?-selective agonist; Nalfurafine reduced scratching evoked by histamine and chloroquine. MedChem Express HY-12745
      Opioid Receptor MedChem Express HY-12745

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

Density: 1.4±0.1 g/cm3
Boiling Point: 700.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.7±3.0 kJ/mol
Flash Point: 377.6±32.9 °C
Index of Refraction: 1.696
Molar Refractivity: 129.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.08
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 12.82
ACD/KOC (pH 7.4): 169.23
Polar Surface Area: 86 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 73.3±5.0 dyne/cm
Molar Volume: 336.7±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) =  2.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  610.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-016  (Modified Grain method)
    Subcooled liquid VP: 6.93E-014 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):  12.94
       log Kow used: 2.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  185.04 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.044E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.22  (KowWin est)
  Log Kaw used:  -21.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.177
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4601
   Biowin2 (Non-Linear Model)     :   0.0473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3362  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8190  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0535
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5782
 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):  9.24E-012 Pa (6.93E-014 mm Hg)
  Log Koa (Koawin est  ): 24.177
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25E+005 
       Octanol/air (Koa) model:  3.69E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 354.6898 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 357.3499 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   21.712 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   21.551 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   785.828 Min (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   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    :  2.127E+005
      Log Koc:  5.328 

 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 = 1.007 (BCF = 10.15)
       log Kow used: 2.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.734E+020  hours   (1.972E+019 days)
    Half-Life from Model Lake : 5.164E+021  hours   (2.152E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.41  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       2.34e-010       0.704        1000       
   Water     17.8            4.32e+003    1000       
   Soil      82.2            8.64e+003    1000       
   Sediment  0.0978          3.89e+004    0          
     Persistence Time: 3.68e+003 hr




                    

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