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ChemSpider 2D Image | (.+/-.)-Terfenadine | C32H41NO2

(±)-Terfenadine

  • Molecular FormulaC32H41NO2
  • Average mass471.673 Da
  • Monoisotopic mass471.313721 Da
  • ChemSpider ID5212

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

(±)-Terfenadine
1-(4-tert-Butylphenyl)-4-{4-[hydroxy(diphenyl)methyl]piperidin-1-yl}butan-1-ol
1-(p-tert-Butylphenyl)-4'-[4'-(a-hydroxydiphenylmethyl)-1-piperidyl]butanol
1-[4-(1,1-dimethylethyl)phenyl]-4-{4-[hydroxy(diphenyl)methyl]piperidin-1-yl}butan-1-ol
1-[4-(tert-butyl)phenyl]-4-{4-[hydroxy(diphenyl)methyl]piperidino}butan-1-ol
1-piperidinebutanol, a-[4-(1,1-dimethylethyl)phenyl]-4-(hydroxydiphenylmethyl)-
1-Piperidinebutanol, α-(4-(1,1-dimethylethyl)phenyl)-4-(hydroxydiphenylmethyl)-
1-Piperidinebutanol, α-[4-(1,1-dimethylethyl)phenyl]-4-(hydroxydiphenylmethyl)-
1-Piperidinebutanol, α-[4-(1,1-dimethylethyl)phenyl]-4-(hydroxydiphenylmethyl)- [ACD/Index Name]
4-{4-[Hydroxy(diphenyl)methyl]-1-piperidinyl}-1-[4-(2-methyl-2-propanyl)phenyl]-1-butanol [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 5857899 [DBID]
C07463 [DBID]
D00521 [DBID]
DivK1c_001011 [DBID]
EU-0101213 [DBID]
HSDB 6508 [DBID]
KBio1_001011 [DBID]
MDL 9918 [DBID]
MDL-9918 [DBID]
MLS000028499 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Target Organs:

      AChR antagonist;Histamine antagonist;Potassium Channel inhibitor TargetMol T1266
    • Therapeutical Effect:

      H1 antihistamine, nonsedating Microsource [01503708]
    • Drug Status:

      USP XXIII, INN, BAN, JAN Microsource [01503708]
    • Compound Source:

      synthetic Microsource [01503708]
    • Bio Activity:

      7-TM Receptors Tocris Bioscience 3948
      H1 antagonist. Also KV11.1 (hERG) and Kir6 (KATP) channel blocker Tocris Bioscience 3948
      Histamine H1 receptor antagonist. Also blocks KV11.1 (hERG) and Kir6 (KATP) channels (IC50 values are 204 nM and 1.2 ?M respectively). Inhibits the delayed rectifier K+ current (IKr) in guinea pig ven tricular myocytes (IC50 = 50 nM). Activity prolongs QT and induces Torsades de pointes (TdP); cardiotoxic in vivo. Tocris Bioscience 3948
      Histamine H1 receptor antagonist. Also blocks KV11.1 (hERG) and Kir6 (KATP) channels (IC50 values are 204 nM and 1.2 ?M respectively). Inhibits the delayed rectifier K+ current (IKr) in guinea pig ventricular myocytes (IC50 = 50 nM). Activity prolongs QT and induces Torsades de pointes (TdP); cardiotoxic in vivo. Tocris Bioscience 3948
      Histamine H1 receptor antagonist. Also blocks KV11.1 (hERG) and Kir6 (KATP) channels (IC50 values are 204 nM and 1.2 muM respectively). Inhibits the delayed rectifier K+ current (IKr) in guinea pig ventricular myocytes (IC50 = 50 nM). Activity prolongs QT and induces Torsades de pointes (TdP); cardiotoxic in vivo. Tocris Bioscience 3948
      Histamine H1 Receptors Tocris Bioscience 3948
      Histamine Receptors Tocris Bioscience 3948
      Membrane Tranporter/Ion Channel MedChem Express HY-B1193
      Membrane Tranporter/Ion Channel; MedChem Express HY-B1193
      Membrane Transporter/Ion Channel; Neuroscience TargetMol T1266
      Muscarinic AChR;Histamine receptor; Potassium Channel TargetMol T1266
      Potassium Channel MedChem Express HY-B1193
      Terfenadine is a potent open-channel blocker of hERG with a mean IC50 of 204 nM. MedChem Express
      Terfenadine is a potent open-channel blocker of hERG with a mean IC50 of 204 nM.; IC50 value: 204 nM; Target: HERG; Terfenadine normally undergoes extensive first-pass metabolism in the liver to produce an active acidic metabolite. MedChem Express HY-B1193
      Terfenadine is a potent open-channel blocker of hERG with a mean IC50 of 204 nM.;IC50 value: 204 nM;Target: HERG;Terfenadine normally undergoes extensive first-pass metabolism in the liver to produce an active acidic metabolite. Terfenadine is a widely used, over-the-counter drug to treat allergies. MedChem Express HY-B1193
  • Gas Chromatography

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

Density: 1.1±0.1 g/cm3
Boiling Point: 626.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.5±3.0 kJ/mol
Flash Point: 306.9±30.2 °C
Index of Refraction: 1.580
Molar Refractivity: 144.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 10.98
ACD/KOC (pH 5.5): 26.42
ACD/LogD (pH 7.4): 3.66
ACD/BCF (pH 7.4): 117.90
ACD/KOC (pH 7.4): 283.71
Polar Surface Area: 44 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 433.5±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) =  7.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.44E-015  (Modified Grain method)
    MP  (exp database):  147 deg C
    Subcooled liquid VP: 1.63E-013 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):  0.003468
       log Kow used: 7.62 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  10 mg/L (30 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013116 mg/L
    Wat Sol (Exper. database match) =  10.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.689E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.62  (KowWin est)
  Log Kaw used:  -11.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3648
   Biowin2 (Non-Linear Model)     :   0.0095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6818  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7116  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1335
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2424
 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-011 Pa (1.63E-013 mm Hg)
  Log Koa (Koawin est  ): 18.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E+005 
       Octanol/air (Koa) model:  1.17E+006 
   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 = 138.1320 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.929 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.364E+006
      Log Koc:  6.135 

 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 = 3.317 (BCF = 2074)
       log Kow used: 7.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.97E+009  hours   (2.487E+008 days)
    Half-Life from Model Lake : 6.513E+010  hours   (2.714E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.00696         1.86         1000       
   Water     0.749           4.32e+003    1000       
   Soil      41.5            8.64e+003    1000       
   Sediment  57.8            3.89e+004    0          
     Persistence Time: 1.11e+004 hr




                    

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