ChemSpider 2D Image | Alcaftadine | C19H21N3O

Alcaftadine

  • Molecular FormulaC19H21N3O
  • Average mass307.389 Da
  • Monoisotopic mass307.168457 Da
  • ChemSpider ID14201635

More details:

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

11-(1-Methyl-4-piperidinyliden)-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepin-3-carbaldehyd [German] [ACD/IUPAC Name]
11-(1-Methyl-4-piperidinylidene)-6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine-3-carbaldehyde [ACD/IUPAC Name]
11-(1-Méthyl-4-pipéridinylidène)-6,11-dihydro-5H-imidazo[2,1-b][3]benzazépine-3-carbaldéhyde [French] [ACD/IUPAC Name]
147084-10-4 [RN]
5H-Imidazo[2,1-b][3]benzazepine-3-carboxaldehyde, 6,11-dihydro-11-(1-methyl-4-piperidinylidene)- [ACD/Index Name]
6,11-dihydro-11-(1-methyl-4-piperidinylidene)-5H-imidazo[2,1-b][3]benzazepine-3-carboxaldehyde
7Z8O94ECSX
alcaftadina [Spanish] [INN]
Alcaftadine [INN] [USAN]
alcaftadinum [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8707 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      S01GX11 Wikidata Q4712900

    • Target Organs:

      Histamine Receptor antagonist TargetMol T2533

    • Chemical Class:

      An imidazobenzazepine that is 6,11-dihydro-5<element>H</element>-imidazo[2,1-<ital>b</ital>][3]benzazepine substituted at position 3 by a formyl group and at position 11 by a 1-methylpiperidin-4-ylide ne group. An antihistamine used for treatment of allergic conjunctivitis. ChEBI CHEBI:71023
      An imidazobenzazepine that is 6,11-dihydro-5H-imidazo[2,1-b][3]benzazepine substituted at position 3 by a formyl group and at position 11 by a 1-methylpiperidin-4-ylidene group. An antihistamine used for treatment of allergic conjunctivitis. ChEBI CHEBI:71023

    • Bio Activity:

      Alcaftadine(R89674) is a H1 histamine receptor antagonist, which is used to prevent eye irritation brought on by allergic conjunctivitis. MedChem Express
      Alcaftadine(R89674) is a H1 histamine receptor antagonist, which is used to prevent eye irritation brought on by allergic conjunctivitis.; Target: H1 Histamine Receptor; Alcaftadine is a broad-spectrum antihistamine displaying a high affinity for histamine H1 and H2 receptors and a lower affinity for H4 receptors. MedChem Express HY-17039
      Alcaftadine(R89674) is a H1 histamine receptor antagonist, which is used to prevent eye irritation brought on by allergic conjunctivitis.;Target: H1 Histamine ReceptorAlcaftadine is a broad-spectrum antihistamine displaying a high affinity for histamine H1 and H2 receptors and a lower affinity for H4 receptors. alcaftadine was more effective than placebo and at least as effective as olopatadine 0.01% in preventing ocular itching at 15 minutes and at 16 hours after administration. Alcaftadine 0.025% ophthalmic solution has been approved by the U.S. Food and Drug Administration for prevention of itching associated with allergic conjunctivitis in patients over 2 years of age [1]. Alcaftadine is a safe and effective option for the prevention of ocular itching associated with allergic conjunctivitis, is dosed once daily, and is competitively priced among prescription medications for allergic conjunctivitis [2]. MedChem Express HY-17039
      GPCR/G protein MedChem Express HY-17039
      GPCR/G protein; MedChem Express HY-17039
      H1 Histamine Receptor TargetMol T2533
      Histamine Receptor MedChem Express HY-17039
      Neuroscience TargetMol T2533

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

Density: 1.2±0.1 g/cm3
Boiling Point: 556.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.8±3.0 kJ/mol
Flash Point: 290.2±32.9 °C
Index of Refraction: 1.663
Molar Refractivity: 91.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.20
ACD/LogD (pH 5.5): -0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 2.28
ACD/KOC (pH 7.4): 22.21
Polar Surface Area: 38 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 49.4±7.0 dyne/cm
Molar Volume: 247.1±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-009  (Modified Grain method)
    Subcooled liquid VP: 8.81E-008 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):  17.37
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1285.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.678E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -10.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7352
   Biowin2 (Non-Linear Model)     :   0.9849
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2125  (months      )
   Biowin4 (Primary Survey Model) :   3.2443  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2086
   Biowin6 (MITI Non-Linear Model):   0.0592
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3948
 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):  1.17E-005 Pa (8.81E-008 mm Hg)
  Log Koa (Koawin est  ): 13.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.255 
       Octanol/air (Koa) model:  5.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.902 
       Mackay model           :  0.953 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 241.8286 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.531 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.205E+004
      Log Koc:  4.081 

 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 = 1.738 (BCF = 54.72)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.456E+008  hours   (2.69E+007 days)
    Half-Life from Model Lake : 7.043E+009  hours   (2.935E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       0.0001          0.0252       1000       
   Water     10.7            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.404           1.3e+004     0          
     Persistence Time: 2.5e+003 hr

Click to predict properties on the Chemicalize site


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