ChemSpider 2D Image | Naratriptan | C17H25N3O2S

Naratriptan

  • Molecular FormulaC17H25N3O2S
  • Average mass335.464 Da
  • Monoisotopic mass335.166748 Da
  • ChemSpider ID4287

More details:



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Naratriptan [INN] [Wiki]
121679-13-8 [RN]
1H-Indole-5-ethanesulfonamide, N-methyl-3-(1-methyl-4-piperidinyl)- [ACD/Index Name]
Amerge [Trade name] [Wiki]
naramig
N-Methyl-2-[3-(1-methyl-4-piperidinyl)-1H-indol-5-yl]ethanesulfonamide [ACD/IUPAC Name]
N-Méthyl-2-[3-(1-méthyl-4-pipéridinyl)-1H-indol-5-yl]éthanesulfonamide [French] [ACD/IUPAC Name]
N-Methyl-2-[3-(1-methyl-4-piperidinyl)-1H-indol-5-yl]ethansulfonamid [German] [ACD/IUPAC Name]
N-Methyl-2-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide
N-Methyl-3-(1-methyl-4-piperidinyl)-1H-indole-5-ethanesulfonamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7097 [DBID]
C07792 [DBID]
PubChem Substance ID 329831176 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Amine; Amide; Drug; Vasoconstrictor Agent; Selective Serotonin Agonist; Serotonin Agonist; Serotonin Antagonist; Metabolite; Synthetic Compound; Serotonin Receptor Agonist Toxin, Toxin-Target Database T3D2939
    • Safety:

      N02CC02 Wikidata Q421315
    • Bio Activity:

      5-HT Receptor MedChem Express HY-B0197
      GPCR/G protein MedChem Express HY-B0197
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-B0197
      Naratriptan is a selective 5-HT1 receptor subtype agonist and is a triptan drug that is used for the treatment of migraine headaches. MedChem Express
      Naratriptan is a selective 5-HT1 receptor subtype agonist and is a triptan drug that is used for the treatment of migraine headaches.; Target: 5-HT1 Receptor; Naratriptan is a triptan drug marketed by GlaxoSmithKline and is used for the treatment of migraine headaches. MedChem Express HY-B0197
      Naratriptan is a selective 5-HT1 receptor subtype agonist and is a triptan drug that is used for the treatment of migraine headaches.;Target: 5-HT1 ReceptorNaratriptan is a triptan drug marketed by GlaxoSmithKline and is used for the treatment of migraine headaches. Naratriptan is available in 2.5 mg tablets. It is a selective 5-HT1 receptor subtype agonist. Naratriptan is used for the treatment of the acute migraine attacks and the symptoms of migraine, including severe, throbbing headaches that sometimes are accompanied by nausea and sensitivity to sound or light.;The causes of migraine are not clearly understood; however, the efficacy of naratriptans and other triptans is believed to be due to their activity as 5HT (serotonin) agonists.A meta-analysis of 53 clinical trials has shown that all triptans are effective for treating migraine at marketed doses and that naratriptan, although less effective than sumatriptan and rizatriptan was more effective than placebo in reducing mi MedChem Express HY-B0197
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 541.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 281.2±32.9 °C
Index of Refraction: 1.605
Molar Refractivity: 94.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): -1.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.20
Polar Surface Area: 74 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 51.3±3.0 dyne/cm
Molar Volume: 273.3±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) =  2.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.6E-010  (Modified Grain method)
    Subcooled liquid VP: 3.4E-008 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):  386.3
       log Kow used: 2.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2337.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.61E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.114E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.69  (KowWin est)
  Log Kaw used:  -11.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4919
   Biowin2 (Non-Linear Model)     :   0.0561
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0533  (months      )
   Biowin4 (Primary Survey Model) :   2.9387  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2741
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4369
 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):  4.53E-006 Pa (3.4E-008 mm Hg)
  Log Koa (Koawin est  ): 14.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.662 
       Octanol/air (Koa) model:  63.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 305.7684 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.186 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.164E+005
      Log Koc:  5.066 

 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 = 1.374 (BCF = 23.67)
       log Kow used: 2.69 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.326E+010  hours   (9.692E+008 days)
    Half-Life from Model Lake : 2.538E+011  hours   (1.057E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.77  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.66  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       9.33e-006       0.84         1000       
   Water     12.7            1.44e+003    1000       
   Soil      87.1            2.88e+003    1000       
   Sediment  0.159           1.3e+004     0          
     Persistence Time: 2.51e+003 hr




                    

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