ChemSpider 2D Image | Anastrozole | C17H19N5

Anastrozole

  • Molecular FormulaC17H19N5
  • Average mass293.366 Da
  • Monoisotopic mass293.164032 Da
  • ChemSpider ID2102

More details:

Featured data source
The Merck Index Online

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

1,3-Benzenediacetonitrile, α,α,α',α'-tetramethyl-5-(1H-1,2,4-triazol-1-ylmethyl)- [ACD/Index Name]
120511-73-1 [RN]
2,2'-[5-(1H-1,2,4-Triazol-1-ylmethyl)-1,3-phenylen]bis(2-methylpropannitril) [German] [ACD/IUPAC Name]
2,2'-[5-(1H-1,2,4-Triazol-1-ylmethyl)-1,3-phenylene]bis(2-methylpropanenitrile) [ACD/IUPAC Name]
2,2'-[5-(1H-1,2,4-Triazol-1-ylméthyl)-1,3-phénylène]bis(2-méthylpropanenitrile) [French] [ACD/IUPAC Name]
2,2'-[5-(1H-1,2,4-triazol-1-ylméthyl)benzène-1,3-diyl]bis(2-méthylpropanenitrile)
2,2'-[5-(1H-1,2,4-Triazol-1-ylmethyl)benzol-1,3-diyl]bis(2-methylpropanonitril)
2,2'-5-(1H-1,2,4-triazol-1-ylmethyl)benzene-1,3-diylbis(2-methylpropanenitrile)
a,a,a',a'-Tetramethyl-5-(1H-,2,4-triazol-1-ylmethyl)-1,3-benzenediacetonitrile
Anastrozole [BAN] [INN] [JAN] [USAN] [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ICI D 1033 [DBID]
2 [DBID]
2Z07MYW1AZ [DBID]
8005958 [DBID]
C08159 [DBID]
CZ1465000 [DBID]
D00960 [DBID]
ICI D1033 [DBID]
ICI-D 1033 [DBID]
ICI-D1033 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Organic Compound; Amine; Nitrile; Drug; Antineoplastic Agent, Hormonal; Metabolite; Synthetic Compound; Aromatase Inhibitor Toxin, Toxin-Target Database T3D4796

    • Safety:

      L02BG03 Wikidata Q419143
      Sold for research purposes only under agreement from AstraZeneca Tocris Bioscience 3388

    • Target Organs:

      Aromatase inhibitor TargetMol T0393

    • Chemical Class:

      A 1,2,4-triazole compound having a 3,5-bis(2-cyano-2-propyl)benzyl group at the 1-position. ChEBI CHEBI:2704

    • Bio Activity:

      Anastrozole(ZD1033) is a potent and highly selective aromatase (CYP19) inhibitor (IC50 = 15 nM) that has no discernible effect on adrenocorticoid hormone synthesis. MedChem Express http://www.medchemexpress.com/entacapone.html
      Anastrozole(ZD1033) is a potent and highly selective aromatase (CYP19) inhibitor (IC50 = 15 nM) that has no discernible effect on adrenocorticoid hormone synthesis. ;IC50 value: 15 nM [1];Target: Aromatase;In vitro: Anastrozole has high intrinsic potency in vitro and inhibits human placental aromatase with an IC50 of 15 nM. Anastrozole it is 200 times as potent as AG, twice as potent as 4-OHA and one third as potent as fadrozole [1]. Anastrozole inhibits aromatase by binding competitively to the hem group of the CYP unit of the enzyme thereby reducing estrogen biosynthesis in the periphery and the breast. Anastrozole has little or no effect on other steroid hormones [2].;In vivo: Anastrozole elicits maximal activity in vivo in rats (inhibition of ovulation and androstenedione-induced uterine hypertrophy) and monkeys (lowering of plasma oestradiol) at 0.1 mg/kg p.o. At 30 times this dose, anastrozole does not elevate plasma 11-deoxycorticosterone in monkeys, and at 100 times this d MedChem Express HY-14274
      Aromatase TargetMol T0393
      Cytochrome P450 Tocris Bioscience 3388
      Cytochrome P450 MedChem Express HY-14274
      Enzyme TargetMol T0393
      Enzymes Tocris Bioscience 3388
      Metabolism/Protease; MedChem Express HY-14274
      Potent and highly selective aromatase (CYP19) inhibitor (IC50 = 15 nM) that has no discernible effect on adrenocorticoid hormone synthesis. Reduces plasma estrogen levels and exhibits antitumor activi ty in vivo. Orally active. Tocris Bioscience 3388
      Potent and highly selective aromatase (CYP19) inhibitor (IC50 = 15 nM) that has no discernible effect on adrenocorticoid hormone synthesis. Reduces plasma estrogen levels and exhibits antitumor activity in vivo. Orally active. Tocris Bioscience 3388
      Potent aromatase (CYP19) inhibitor Tocris Bioscience 3388
  • Gas Chromatography

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

Density: 1.1±0.1 g/cm3
Boiling Point: 469.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 237.9±31.5 °C
Index of Refraction: 1.580
Molar Refractivity: 90.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.97
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 64.48
ACD/KOC (pH 5.5): 686.35
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 64.61
ACD/KOC (pH 7.4): 687.74
Polar Surface Area: 78 Å2
Polarizability: 35.7±0.5 10-24cm3
Surface Tension: 42.2±7.0 dyne/cm
Molar Volume: 270.3±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-008  (Modified Grain method)
    Subcooled liquid VP: 5.98E-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):  68.39
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  429.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.717E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -10.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8540
   Biowin2 (Non-Linear Model)     :   0.9908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9619  (months      )
   Biowin4 (Primary Survey Model) :   2.9872  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1049
   Biowin6 (MITI Non-Linear Model):   0.0159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6352
 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):  7.97E-005 Pa (5.98E-007 mm Hg)
  Log Koa (Koawin est  ): 12.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0376 
       Octanol/air (Koa) model:  0.822 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.576 
       Mackay model           :  0.751 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.2200 E-12 cm3/molecule-sec
      Half-Life =     0.424 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.089 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.663 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.332E+005
      Log Koc:  5.368 

 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 = 1.128 (BCF = 13.43)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.864E+008  hours   (2.444E+007 days)
    Half-Life from Model Lake : 6.398E+009  hours   (2.666E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       2.96e-005       10.2         1000       
   Water     16.4            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  0.111           1.3e+004     0          
     Persistence Time: 2.25e+003 hr

Click to predict properties on the Chemicalize site


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