ChemSpider 2D Image | Talipexole | C10H15N3S

Talipexole

  • Molecular FormulaC10H15N3S
  • Average mass209.311 Da
  • Monoisotopic mass209.098663 Da
  • ChemSpider ID5181

More details:



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

101626-70-4 [RN]
4H-Thiazolo[4,5-d]azepin-2-amine, 5,6,7,8-tetrahydro-6-(2-propen-1-yl)- [ACD/Index Name]
5973
6-Allyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-amin [German] [ACD/IUPAC Name]
6-Allyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-amine [ACD/IUPAC Name]
6-Allyl-5,6,7,8-tétrahydro-4H-[1,3]thiazolo[4,5-d]azépin-2-amine [French] [ACD/IUPAC Name]
7AM2J46Z1Y
Talipexole [INN] [Wiki]
(6-allyl-4,5,7,8-tetrahydrothiazolo[5,4-d]azepin-2-yl)amine
4H-Thiazolo[4,5-d]azepin-2-amine,5,6,7,8-tetrahydro-6-(2-propen-1-yl)-
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Dopamine Receptor MedChem Express HY-A0040
      GPCR/G protein MedChem Express HY-A0040
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-A0040
      Talipexole (B-HT920) is a dopamine agonist that has been proposed as an antiparkinsonian agent. MedChem Express
      Talipexole (B-HT920) is a dopamine agonist that has been proposed as an antiparkinsonian agent.; Target: Dopamine Receptor; B-HT920 is a selective alpha 2-adrenoceptor agonist. MedChem Express HY-A0040
      Talipexole (B-HT920) is a dopamine agonist that has been proposed as an antiparkinsonian agent.;Target: Dopamine ReceptorB-HT920 is a selective alpha 2-adrenoceptor agonist. The effects of B-HT920 have been specified using the alpha-adrenergic antagonists yohimbine and prazosin and the dopamine antagonist haloperidol. Yohimbine could not antagonize any of the actions of B-HT920. Pretreatment with prazosin showed a decrease in the loss of body weight caused by B-HT920, while pretreatment with yohimbine showed that B-HT920 induced an increased loss in body weight. These data suggest that B-HT920 under certain conditions exerts dopamine-agonistic actions in stimulating locomotor activity and alpha 1-adrenergic actions in inducing salivation and enhanced loss of body weight [1]. Concomitant treatment with talipexole, an anti-parkinsonian drug, inhibited MPTP-induced autolysis and individual death in a concentration-dependent manner. Pramipexole showed a similar protective effect. In ad MedChem Express HY-A0040

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

Density: 1.2±0.1 g/cm3
Boiling Point: 364.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 174.3±26.5 °C
Index of Refraction: 1.596
Molar Refractivity: 61.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.20
ACD/LogD (pH 5.5): -0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.76
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 3.80
ACD/KOC (pH 7.4): 80.41
Polar Surface Area: 70 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 179.2±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) =  1.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000464 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):  1570
       log Kow used: 1.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0858e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.71E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.859E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.64  (KowWin est)
  Log Kaw used:  -9.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.041
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4426
   Biowin2 (Non-Linear Model)     :   0.1010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4818  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2578  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1515
   Biowin6 (MITI Non-Linear Model):   0.0524
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9134
 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):  0.0619 Pa (0.000464 mm Hg)
  Log Koa (Koawin est  ): 11.041
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.85E-005 
       Octanol/air (Koa) model:  0.027 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00175 
       Mackay model           :  0.00386 
       Octanol/air (Koa) model:  0.683 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.3519 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.602 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.593750 E-17 cm3/molecule-sec
      Half-Life =     0.133 Days (at 7E11 mol/cm3)
      Half-Life =      3.200 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00281 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3319
      Log Koc:  3.521 

 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 = 0.560 (BCF = 3.627)
       log Kow used: 1.64 (estimated)

 Volatilization from Water:
    Henry LC:  9.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.723E+007  hours   (3.635E+006 days)
    Half-Life from Model Lake : 9.517E+008  hours   (3.965E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.000106        0.874        1000       
   Water     30.1            900          1000       
   Soil      69.8            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.25e+003 hr




                    

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