ChemSpider 2D Image | Bazedoxifene | C30H34N2O3

Bazedoxifene

  • Molecular FormulaC30H34N2O3
  • Average mass470.603 Da
  • Monoisotopic mass470.256958 Da
  • ChemSpider ID135921

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1-[[4-[2-(azepan-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methyl-indol-5-ol
1-{4-[2-(1-Azepanyl)ethoxy]benzyl}-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol [ACD/IUPAC Name]
1-{4-[2-(1-Azepanyl)ethoxy]benzyl}-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol [German] [ACD/IUPAC Name]
1-{4-[2-(1-Azépanyl)éthoxy]benzyl}-2-(4-hydroxyphényl)-3-méthyl-1H-indol-5-ol [French] [ACD/IUPAC Name]
1-{4-[2-(Azepan-1-yl)ethoxy]benzyl}-2-(4-hydroxyphenyl)-3-methyl-1H-indol-5-ol
198481-32-2 [RN]
1H-Indol-5-ol, 1-((4-(2-(hexahydro-1H-azepin-1-yl)ethoxy)phenyl)methyl)-2-(4-hydroxyphenyl)-3-methyl-
1H-Indol-5-ol, 1-[[4-[2-(hexahydro-1H-azepin-1-yl)ethoxy]phenyl]methyl]-2-(4-hydroxyphenyl)-3-methyl- [ACD/Index Name]
Bazedoxifene [INN] [Wiki]
Q16TT9C5BK
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TSE-424 [DBID]
WAY 140424 [DBID]
WAY-140424 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      G03XC02 Wikidata Q4875166
    • Bio Activity:

      Bazedoxifene is a selective estrogen receptor modulator (SERM) currently in development for osteoporosis prevention and treatment. MedChem Express
      Bazedoxifene is a selective estrogen receptor modulator (SERM) currently in development for osteoporosis prevention and treatment.; IC50 value:; Target: estrogen receptor modulator; Preclinical and clinical studies with bazedoxifene demonstrate more tissue selectivity than other SERMs. MedChem Express HY-A0031
      Bazedoxifene is a selective estrogen receptor modulator (SERM) currently in development for osteoporosis prevention and treatment.;IC50 value:;Target: estrogen receptor modulatorPreclinical and clinical studies with bazedoxifene demonstrate more tissue selectivity than other SERMs. In particular, bazedoxifene has minimal if any agonist activity in the uterus and is able to antagonize effects of estrogen on the uterus. Animal studies and early clinical studies suggest effects in the bone similar to other SERMs with prevention of postmenopausal bone loss. MedChem Express HY-A0031
      Estrogen Receptor/ERR MedChem Express HY-A0031
      Others MedChem Express HY-A0031

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

Density: 1.2±0.1 g/cm3
Boiling Point: 694.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.4±3.0 kJ/mol
Flash Point: 373.8±31.5 °C
Index of Refraction: 1.622
Molar Refractivity: 138.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.59
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 20.11
ACD/KOC (pH 5.5): 44.56
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 568.61
ACD/KOC (pH 7.4): 1259.92
Polar Surface Area: 58 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 46.6±7.0 dyne/cm
Molar Volume: 394.2±7.0 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) =  7.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  651.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-017  (Modified Grain method)
    Subcooled liquid VP: 1.63E-014 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):  0.02536
       log Kow used: 7.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.057937 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.46E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.518E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.29  (KowWin est)
  Log Kaw used:  -17.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7364
   Biowin2 (Non-Linear Model)     :   0.2219
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8842  (months      )
   Biowin4 (Primary Survey Model) :   2.9687  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1557
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9963
 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):  2.17E-012 Pa (1.63E-014 mm Hg)
  Log Koa (Koawin est  ): 24.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E+006 
       Octanol/air (Koa) model:  1.57E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 381.7874 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.171 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.893E+008
      Log Koc:  8.690 

 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 = 4.411 (BCF = 2.579e+004)
       log Kow used: 7.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.46E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.703E+016  hours   (7.094E+014 days)
    Half-Life from Model Lake : 1.857E+017  hours   (7.739E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              93.94  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  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       1.82e-005       0.672        1000       
   Water     1.22            1.44e+003    1000       
   Soil      42.6            2.88e+003    1000       
   Sediment  56.2            1.3e+004     0          
     Persistence Time: 6.17e+003 hr




                    

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