ChemSpider 2D Image | Carvedilol | C24H26N2O4

Carvedilol

  • Molecular FormulaC24H26N2O4
  • Average mass406.474 Da
  • Monoisotopic mass406.189270 Da
  • ChemSpider ID2487

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(±)-1-(9H-Carbazol-4-yloxy)-3-[[2-(2-methoxyphenoxy)ethyl]amino]-2-propanol
0K47UL67F2
1-(9H-carbazol-4-yloxy)-3-[(2-{[2-(methyloxy)phenyl]oxy}ethyl)amino]propan-2-ol
1-(9H-Carbazol-4-yloxy)-3-{[2-(2-methoxyphenoxy)ethyl]amino}-2-propanol [ACD/IUPAC Name]
1-(9H-Carbazol-4-yloxy)-3-{[2-(2-methoxyphenoxy)ethyl]amino}-2-propanol [German] [ACD/IUPAC Name]
1-(9H-Carbazol-4-yloxy)-3-{[2-(2-méthoxyphénoxy)éthyl]amino}-2-propanol [French] [ACD/IUPAC Name]
1-(9H-carbazol-4-yloxy)-3-{[2-(2-methoxyphenoxy)ethyl]amino}propan-2-ol
1-(9H-carbazol-4-yloxy)-3-{[2-(2-méthoxyphénoxy)éthyl]amino}propan-2-ol
1-(9H-carbazol-4-yloxy)-3-{2-(2-methoxyphenoxy)ethylamino}propan-2-ol
2-Propanol, 1-(9H-carbazol-4-yloxy)-3-[[2-(2-methoxyphenoxy)ethyl]amino]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BL 4162A | [DBID]
BM 14190 [DBID]
BM-14190 [DBID]
C06875 [DBID]
D00255 [DBID]
DQ 2466 [DBID]
DQ-2466 [DBID]
HSDB 7044 [DBID]
KBio2_002145 [DBID]
KBio2_004713 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      302 312 332 315 319 335 411 LKT Labs [C0365]
      36/37/38 51/53 20/21/22 LKT Labs [C0365]
      C07AG02 Wikidata Q412534
      GHS09 Biosynth Q-200802
      H411 Biosynth Q-200802
      IRRITANT Matrix Scientific 047883
      N Abblis Chemicals AB1004830
      P273 Biosynth Q-200802
      Warning Biosynth Q-200802
      Xn, Xi, N LKT Labs [C0365]
    • Target Organs:

      Potassium Channel inhibitor;VEGF;Vcam inhibitor;E-selectin inhibitor;Adrenergic Receptor antagonist; NADH inhibitor;HIF modulator TargetMol T0447
    • Chemical Class:

      A member of the class of carbazoles that is an adrenergic antagonist with non-selective <greek>beta</greek>- and <greek>alpha</greek>-1 receptor blocking properties which helps in the management of co ngestive heart failure. ChEBI CHEBI:3441
    • Therapeutical Effect:

      betaadrenergic blocker Microsource [01504257]
    • Drug Status:

      approved BIONET-Key Organics KS-1037
      USAN, INN, BAN, JAN Microsource [01504257]
    • Compound Source:

      synthetic Microsource [01504257]
    • Bio Activity:

      ?-adrenoceptor and ?1-adrenoceptor antagonist Tocris Bioscience 2685
      7-TM Receptors Tocris Bioscience 2685
      Adrenergic Receptor MedChem Express HY-B0006
      Adrenergic Receptors Tocris Bioscience 2685
      beta-adrenoceptor and alpha1-adrenoceptor antagonist Tocris Bioscience 2685
      Carvedilol(BM14190) is a non-selective beta blocker/alpha-1 blocker with an IC50 of 3.8 ?M for inhibition of LDL oxidation.; IC50 Value: 3.8 ?M ( inhibition of LDL oxidation); Target: beta Adrenergic Receptor; Carvedilol is a nonselective-blocking agent and is used in the treatment of hypertension and angina pectoris. MedChem Express HY-B0006
      GPCR/G protein MedChem Express HY-B0006
      GPCR/G protein; MedChem Express HY-B0006
      GPCR/G Protein;Chromatin/Epigenetic TargetMol T0447
      Non-selective Adrenergic Beta Receptors Tocris Bioscience 2685
      Potassium Channel ;VEGF;Vcam;E-selectin;Adrenergic receptor; NADH;HIF TargetMol T0447
      Potent ?-adrenoceptor and ?1-adrenoceptor antagonist (Ki values are 0.81, 0.96 and 2.2 nM for ?1-, ?2- and ?1-adrenoceptors respectively) that displays antihypertensive and peripheral vasodilatory act ivity. Blocks cardiac inward-rectifier K+ (KIR) channels, voltage-dependent Ca2+ channels and exhibits antioxidant properties at higher concentrations. Tocris Bioscience 2685
      Potent ?-adrenoceptor and ?1-adrenoceptor antagonist (Ki values are 0.81, 0.96 and 2.2 nM for ?1-, ?2- and ?1-adrenoceptors respectively) that displays antihypertensive and peripheral vasodilatory activity. Blocks cardiac inward-rectifier K+ (KIR) channels, voltage-dependent Ca2+ channels and exhibits antioxidant properties at higher concentrations. Tocris Bioscience 2685
      Potent beta-adrenoceptor and alpha1-adrenoceptor antagonist (Ki values are 0.81, 0.96 and 2.2 nM for beta1-, beta2- and alpha1-adrenoceptors respectively) that displays antihypertensive and peripheral vasodilatory activity. Blocks cardiac inward-rectifier K+ (KIR) channels, voltage-dependent Ca2+ channels and exhibits antioxidant properties at higher concentrations. Tocris Bioscience 2685
      Vasodilator Zerenex Molecular [ZBioX-0014]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 655.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.4±3.0 kJ/mol
Flash Point: 350.1±31.5 °C
Index of Refraction: 1.657
Molar Refractivity: 119.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.11
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 1.51
ACD/KOC (pH 5.5): 8.15
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 68.73
ACD/KOC (pH 7.4): 369.65
Polar Surface Area: 76 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 325.1±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) =  3.05
    Log Kow (Exper. database match) =  4.19
       Exper. Ref:  Avdeef,A (1997)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  584.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.9E-014  (Modified Grain method)
    MP  (exp database):  114.5 deg C
    Subcooled liquid VP: 4.51E-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):  0.5829
       log Kow used: 4.19 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2161 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-020  atm-m3/mole
   Group Method:   1.04E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.414E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (exp database)
  Log Kaw used:  -17.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.175
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2623
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3109  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6654  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5208
   Biowin6 (MITI Non-Linear Model):   0.1733
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4890
 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):  6.01E-011 Pa (4.51E-013 mm Hg)
  Log Koa (Koawin est  ): 22.175
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.99E+004 
       Octanol/air (Koa) model:  3.67E+009 
   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 = 347.9447 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.133 Min
   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    :  2.61E+005
      Log Koc:  5.417 

 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 = 1.876 (BCF = 75.21)
       log Kow used: 4.19 (expkow database)

 Volatilization from Water:
    Henry LC:  1.04E-017 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.135E+014  hours   (4.729E+012 days)
    Half-Life from Model Lake : 1.238E+015  hours   (5.159E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       6.41e-006       0.738        1000       
   Water     10.7            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  3.92            8.1e+003     0          
     Persistence Time: 1.92e+003 hr




                    

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