Agomelatine C15H17NO2 structure

C15H17NO2 structure
Molecular Formula C15H17NO2
Average mass 243.301 Da
Density 1.1±0.1 g/cm3
Boiling Point 478.8±28.0 °C at 760 mmHg
Flash Point 243.4±24.0 °C
Molar Refractivity 73.2±0.3 cm3
Polarizability 29.0±0.5 10-24cm3
Surface Tension 41.6±3.0 dyne/cm
Molar Volume 219.3±3.0 cm3
  • 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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