ChemSpider 2D Image | RU-24,969 | C14H16N2O

RU-24,969

  • Molecular FormulaC14H16N2O
  • Average mass228.290 Da
  • Monoisotopic mass228.126266 Da
  • ChemSpider ID97138

More details:






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

1H-Indole, 5-methoxy-3-(1,2,3,6-tetrahydro-4-pyridinyl)- [ACD/Index Name]
2ISE72RACC
5-Methoxy-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-indol [German] [ACD/IUPAC Name]
5-Methoxy-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole [ACD/IUPAC Name]
5-Méthoxy-3-(1,2,3,6-tétrahydro-4-pyridinyl)-1H-indole [French] [ACD/IUPAC Name]
66611-26-5 [RN]
RU-24,969 [Wiki]
5,6-dimethyl-2-(pyridin-4-yl)-2,3-dihydro-1h-benzo[d]imidazole
5-methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
5-Methoxy-3-(1,2,3,6-tetrahydro-pyridin-4-yl)-1H-indole
More...

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

RU-24969 [DBID]
NCGC00024867-01 [DBID]
RU 24969 [DBID]
Tocris-0912 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      5-HT Receptor MedChem Express HY-16688
      GPCR/G protein MedChem Express HY-16688
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-16688
      RU 24969 is a selective agonist at the 5-HT1A and 5-HT1B receptors; MedChem Express
      RU 24969 is a selective agonist at the 5-HT1A and 5-HT1B receptors; ; IC50 value:; Target: 5-HT1A/1B agonist; RU 24969 possesses preference for the purported 5-HT1B subtype of central 5-HT1 recognition site. MedChem Express HY-16688
      RU 24969 is a selective agonist at the 5-HT1A and 5-HT1B receptors; ;IC50 value:;Target: 5-HT1A/1B agonistRU 24969 possesses preference for the purported 5-HT1B subtype of central 5-HT1 recognition site. The reported significant linear correlation between hypotensive activity following intravenous (i.v.) administration to anesthetized rats and affinity for the central 5-HT1 binding site could only be maintained by incorporation of the affinity of RU 24969 for its low and 8-OH-DPAT for its high affinity binding site [1]. The drug RU 24969 (10 mg/kg) inhibited the rate of synthesis of 5-HT in rat brain by about 50%. Pretreatment of rats with desmethylimipramine over a longer term or clenbuterol given acutely, treatments known to enhance the behavioural responses of rats to various other 5-HT agonists, did not alter the RU 24969-induced response [2]. RU 24969 (0.03-3.0mg/kg, s.c.) dose-dependently decreased water consumption in water deprived rats [3]. MedChem Express HY-16688

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

Density: 1.2±0.1 g/cm3
Boiling Point: 434.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 216.7±28.7 °C
Index of Refraction: 1.633
Molar Refractivity: 69.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): -0.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.34
Polar Surface Area: 37 Å2
Polarizability: 27.5±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 194.4±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.93E-007  (Modified Grain method)
    Subcooled liquid VP: 1.43E-005 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):  1099
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  834.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.57E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.168E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -9.571  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9246
   Biowin2 (Non-Linear Model)     :   0.9579
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6610  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6388  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3601
   Biowin6 (MITI Non-Linear Model):   0.1432
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2965
 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):  0.00191 Pa (1.43E-005 mm Hg)
  Log Koa (Koawin est  ): 12.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00157 
       Octanol/air (Koa) model:  0.693 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0538 
       Mackay model           :  0.112 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 371.2487 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.744 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.0828 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.543E+004
      Log Koc:  4.188 

 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 = 1.518 (BCF = 32.93)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  6.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.346E+008  hours   (5.61E+006 days)
    Half-Life from Model Lake : 1.469E+009  hours   (6.12E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       5.42e-005       0.214        1000       
   Water     13.4            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.235           8.1e+003     0          
     Persistence Time: 1.75e+003 hr




                    

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