ChemSpider 2D Image | Agomelatine | C15H17NO2

Agomelatine

  • Molecular FormulaC15H17NO2
  • Average mass243.301 Da
  • Monoisotopic mass243.125931 Da
  • ChemSpider ID74141

More details:



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

138112-76-2 [RN]
Acetamide, N-[2-(7-methoxy-1-naphthalenyl)ethyl]- [ACD/Index Name]
Aglomelatine
agomelatina [Spanish] [INN]
agomélatine [French] [INN]
agomelatinum [Latin] [INN]
Melitor
N-[2-(7-Methoxy-1-naphthyl)ethyl]acetamid [German] [ACD/IUPAC Name]
N-[2-(7-Methoxy-1-naphthyl)ethyl]acetamide [ACD/IUPAC Name]
More...

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

AGO-178 [DBID]
D02578 [DBID]
S 20098 [DBID]
S-20098 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1492
      50 LKT Labs [A2658]
      GHS09 Biosynth Q-102507
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1492
      H400 Biosynth Q-102507
      H400 Abblis Chemicals AB2000727
      H400 LKT Labs [A2658]
      N LKT Labs [A2658]
      no pictogram Axon Medchem 1492
      None LKT Labs [A2658]
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1492
      P273 Biosynth Q-102507
      Warning Biosynth Q-102507
      Warning Axon Medchem 1492
    • Target Organs:

      5-HT Receptor antagonist TargetMol T1445
    • Drug Status:

      approved BIONET-Key Organics KS-1247
    • Bio Activity:

      5-HT Receptor MedChem Express HY-17038
      5-HT Receptor TargetMol T1445
      Agomelatine is a competitive antagonist of human and porcine serotonin (5-HT2C) receptors (pKi = 6.2 and 6.4, respectively) as well as human 5-HT2B receptors (pKi = 6.6). MedChem Express http://www.medchemexpress.com/besifloxacin-hydrochloride.html, HY-17038
      Agomelatine is a competitive antagonist of human and porcine serotonin (5-HT2C) receptors (pKi = 6.2 and 6.4, respectively) as well as human 5-HT2B receptors (pKi = 6.6). ;IC50 value: 6.2 (pKi, 5-HT2c); 6.6 (pKi, 5-HT2b);Target: 5-HT2C Receptor; 5-HT2B receptor;It is classified as a norepinephrine-dopamine disinhibitor (NDDI) due to its antagonism of the 5-HT2C receptor. Activation of 5-HT2C receptors by serotonin inhibits dopamine and norepinephrine release. Antagonism of 5-HT2C results in an enhancement of DA and NE release and activity of frontocortical dopaminergic and adrenergic pathways. Agomelatine is also a potent agonist at melatonin receptors which makes it the first melatonergic antidepressant. Agomelatine is an antidepressant drug. MedChem Express HY-17038
      GPCR/G protein MedChem Express HY-17038
      GPCR/G protein; Neuronal Signaling; MedChem Express HY-17038
      Neuroscience TargetMol T1445

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

Density: 1.1±0.1 g/cm3
Boiling Point: 478.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 243.4±24.0 °C
Index of Refraction: 1.582
Molar Refractivity: 73.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 116.93
ACD/KOC (pH 5.5): 1051.58
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 116.93
ACD/KOC (pH 7.4): 1051.59
Polar Surface Area: 38 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 219.3±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.31E-008  (Modified Grain method)
    Subcooled liquid VP: 2.19E-006 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):  113.3
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.368 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.066E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -9.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.967
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0284
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4743  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7107  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3540
   Biowin6 (MITI Non-Linear Model):   0.2270
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3813
 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):  0.000292 Pa (2.19E-006 mm Hg)
  Log Koa (Koawin est  ): 11.967
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0103 
       Octanol/air (Koa) model:  0.228 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.271 
       Mackay model           :  0.451 
       Octanol/air (Koa) model:  0.948 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.3696 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.000 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.361 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4703
      Log Koc:  3.672 

 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 = 1.425 (BCF = 26.6)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.008E+007  hours   (2.503E+006 days)
    Half-Life from Model Lake : 6.554E+008  hours   (2.731E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       0.000176        2            1000       
   Water     14              900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.191           8.1e+003     0          
     Persistence Time: 1.73e+003 hr




                    

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