ChemSpider 2D Image | Gefitinib | C22H24ClFN4O3

Gefitinib

  • Molecular FormulaC22H24ClFN4O3
  • Average mass446.902 Da
  • Monoisotopic mass446.152100 Da
  • ChemSpider ID110217

More details:



Featured data source



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

184475-35-2 [RN]
4-Quinazolinamine, N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-morpholinyl)propoxy]- [ACD/Index Name]
gefitinib [Spanish] [INN]
géfitinib [French] [INN]
gefitinibum [Latin] [INN]
Iressa [Trade name]
N-(3-Chlor-4-fluorphenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)chinazolin-4-amin
N-(3-Chlor-4-fluorphenyl)-7-methoxy-6-[3-(morpholin-4-yl)propoxy]chinazolin-4-amin
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-(4-morpholinyl)propoxy)-4-quinazolinamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D01977 [DBID]
KBioSS_002241 [DBID]
nchembio866-comp14 [DBID]
NSC715055 [DBID]
UN2811 [DBID]
ZD 1839 [DBID]
ZD-1839 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1393
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1393
      IRRITANT Matrix Scientific 076091
      no pictogram Axon Medchem 1393
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1393
      P261; P262 Biosynth Q-201149
      Sold for research purposes only under agreement from AstraZeneca Tocris Bioscience 3000
      Warning Axon Medchem 1393
    • Target Organs:

      EGFR antagonist TargetMol T1181
    • Drug Status:

      approved BIONET-Key Organics KS-1204
    • Bio Activity:

      EGFR Tocris Bioscience 3000
      EGFR MedChem Express HY-50895
      EGFR TargetMol T1181
      Enzyme-Linked Receptors Tocris Bioscience 3000
      Gefitinib is a drug used in the treatment of certain types of cancer Zerenex Molecular [ZBioX-0041]
      Gefitinib(ZD1839) is an EGFR inhibitor, which interrupts signaling through the epidermal growth factor receptor (EGFR) in target cells. MedChem Express http://www.medchemexpress.com/lapatinib.html, HY-50895
      JAK/STAT Signaling MedChem Express HY-50895
      JAK/STAT Signaling; Protein Tyrosine Kinase/RTK; MedChem Express HY-50895
      Orally active, selective EGFR inhibitor Tocris Bioscience 3000
      Orally active, selective inhibitor of EGFR tyrosine kinase (IC50 = 23 - 79 nM). Shows minimal activity against ErbB2, KDR, c-flt, PKC, MEK and ERK-2. Blocks EGFR autophosphorylation and inhibits tumor growth in mice bearing a range of human xenografts. Tocris Bioscience 3000
      Orally active, selective inhibitor of EGFR tyrosine kinase (IC50 = 23 - 79 nM). Shows minimal activity against ErbB2, KDR, c-flt, PKC, MEK and ERK-2. Blocks EGFR autophosphorylation and inhibits tumor growth in mice bearing a range of human xenografts. View information regarding the usage of Iressa for non-clinical studies. Tocris Bioscience 3000
      Orally active, selective inhibitor of EGFR tyrosine kinase (IC50 = 23 - 79 nM). Shows minimal activity against ErbB2, KDR, c-flt, PKC, MEK and ERK-2. Blocks EGFR autophosphorylation and inhibits tumor growth in mice bearing a range of human xenografts. Tocris Bioscience 3000
      Receptor Tyrosine Kinases (RTKs) Tocris Bioscience 3000
      Tyrosine Kinase/Adaptors; JAK/STAT Signaling TargetMol T1181

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

Density: 1.3±0.1 g/cm3
Boiling Point: 586.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.6±3.0 kJ/mol
Flash Point: 308.7±30.1 °C
Index of Refraction: 1.621
Molar Refractivity: 118.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 7.02
ACD/KOC (pH 5.5): 45.23
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 273.81
ACD/KOC (pH 7.4): 1763.20
Polar Surface Area: 69 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 337.8±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-011  (Modified Grain method)
    Subcooled liquid VP: 2.09E-009 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):  10.66
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  167.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.620E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -16.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9802
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0834  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7992  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1676
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8743
 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):  2.79E-007 Pa (2.09E-009 mm Hg)
  Log Koa (Koawin est  ): 20.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.8 
       Octanol/air (Koa) model:  3.12E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 398.1598 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.342 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.014E+004
      Log Koc:  4.006 

 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 = 2.161 (BCF = 144.8)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.225E+015  hours   (5.106E+013 days)
    Half-Life from Model Lake : 1.337E+016  hours   (5.57E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       1.15e-009       0.645        1000       
   Water     4.39            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.882           3.89e+004    0          
     Persistence Time: 7.85e+003 hr




                    

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