ChemSpider 2D Image | cutamesine | C23H32N2O2

cutamesine

  • Molecular FormulaC23H32N2O2
  • Average mass368.512 Da
  • Monoisotopic mass368.246368 Da
  • ChemSpider ID8082975

More details:

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

cutamesine [INN]
1-[2-(3,4-Dimethoxyphenyl)ethyl]-4-(3-phenylpropyl)piperazin [German] [ACD/IUPAC Name]
1-[2-(3,4-Dimethoxyphenyl)ethyl]-4-(3-phenylpropyl)piperazine [ACD/IUPAC Name]
1-[2-(3,4-Diméthoxyphényl)éthyl]-4-(3-phénylpropyl)pipérazine [French] [ACD/IUPAC Name]
165377-43-5 [RN]
165377-44-6 [RN]
9J7A4144BX
AGY 94806
AGY94806
cutamesina [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9061 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      GPCR MedChem Express HY-14813
      GPCR; MedChem Express HY-14813
      SA4503(AGY-94806; Cutamesine) is a selective sigma 1 receptor(?1R) agonist; high affinity for the sigma 1 receptor subtype labeled by (+)-[3H]pentazocine (IC50 = 17.4 +/- 1.9 nM); 100-fold less affinity for the sigma 2 receptor.; IC50 value: 17.4 nM [1]; Target: ?1R agonist; in vitro: SA4503 showed little affinity for 36 other receptors, ion channels and second messenger systems. MedChem Express HY-14813
      Sigma Receptor MedChem Express HY-14813

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

Density: 1.1±0.1 g/cm3
Boiling Point: 499.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 137.3±25.9 °C
Index of Refraction: 1.549
Molar Refractivity: 111.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 3.10
ACD/KOC (pH 5.5): 17.97
ACD/LogD (pH 7.4): 3.36
ACD/BCF (pH 7.4): 155.58
ACD/KOC (pH 7.4): 901.99
Polar Surface Area: 25 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 349.6±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.34E-009  (Modified Grain method)
    Subcooled liquid VP: 3.1E-007 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):  21.25
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.391 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.66E-013  atm-m3/mole
   Group Method:   2.74E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.219E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -10.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6628
   Biowin2 (Non-Linear Model)     :   0.6856
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6313  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7621  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0189
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3077
 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):  4.13E-005 Pa (3.1E-007 mm Hg)
  Log Koa (Koawin est  ): 14.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0726 
       Octanol/air (Koa) model:  90.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.724 
       Mackay model           :  0.853 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.5402 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.788 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.497E+005
      Log Koc:  5.653 

 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 = 2.330 (BCF = 213.7)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.102E+008  hours   (1.709E+007 days)
    Half-Life from Model Lake : 4.475E+009  hours   (1.865E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       2.16e-005       1.02         1000       
   Water     4.13            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.47            3.89e+004    0          
     Persistence Time: 8.04e+003 hr

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