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ChemSpider 2D Image | Cilostazol | C20H27N5O2

Cilostazol

  • Molecular FormulaC20H27N5O2
  • Average mass369.461 Da
  • Monoisotopic mass369.216461 Da
  • ChemSpider ID2652

More details:



Featured data source



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

2(1H)-Quinolinone, 6-[4-(1-cyclohexyl-1H-tetrazol-5-yl)butoxy]-3,4-dihydro- [ACD/Index Name]
6-[4-(1-Cyclohexyl-1H-tetrazol-5-yl)butoxy]-3,4-dihydro-2(1H)-chinolinon [German] [ACD/IUPAC Name]
6-[4-(1-Cyclohexyl-1H-tétrazol-5-yl)butoxy]-3,4-dihydro-2(1H)-quinoléinone [French] [ACD/IUPAC Name]
6-[4-(1-Cyclohexyl-1H-tetrazol-5-yl)butoxy]-3,4-dihydro-2(1H)-quinolinone [ACD/IUPAC Name]
6-[4-(1-Cyclohexyl-1H-tetrazol-5-yl)butoxy]-3,4-dihydrochinolin-2(1H)-on
6-[4-(1-cyclohexyl-1H-tétrazol-5-yl)butoxy]-3,4-dihydroquinoléin-2(1H)-one [French]
6-[4-(1-Cyclohexyl-1H-tetrazol-5-yl)butoxy]-3,4-dihydroquinolin-2(1H)-one
73963-72-1 [RN]
Cilostazol [INN] [JAN] [JP15] [USAN] [Wiki]
Cilostazolum [Latin] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 3632107 [DBID]
C0737_SIGMA [DBID]
D01896 [DBID]
EU-0100218 [DBID]
KBio3_002259 [DBID]
KBioGR_001184 [DBID]
Lopac-C-0737 [DBID]
LS-142693 [DBID]
MLS000028470 [DBID]
NCGC00015207-01 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      ORL-RAT LD50 > 5000 mg kg-1, IPR-RAT LD50 > 2000 mg kg-1, ORL-MUS LD50 > 5000 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Irritant SynQuest 4H17-1-76
      Minimize exposure. Oxford University Chemical Safety Data (No longer updated) More details
      P261; P262 Biosynth Q-200855
      Xi LKT Labs [C3246]
    • Target Organs:

      PDE inhibitor TargetMol T0462
    • Drug Status:

      approved BIONET-Key Organics KS-5154
    • Compound Source:

      synthetic Microsource [01505230]
    • Bio Activity:

      Cilostazol(OPC 13013; OPC 21) is a potent inhibitor of PDE3A, the isoform of PDE 3 in the cardiovascular system (IC50=0.2 uM). MedChem Express
      Cilostazol(OPC 13013; OPC 21) is a potent inhibitor of PDE3A, the isoform of PDE 3 in the cardiovascular system (IC50=0.2 uM).; IC50 Value: 0.2 uM [1]; Target: PDE3A; in vitro: Cilostazol caused a concentration-dependent increase in the cAMP level in rabbit and human platelets with similar potency. MedChem Express HY-17464
      Cilostazol(OPC 13013; OPC 21) is a potent inhibitor of PDE3A, the isoform of PDE 3 in the cardiovascular system (IC50=0.2 uM).;IC50 Value: 0.2 uM [1];Target: PDE3A;In vitro: Cilostazol caused a concentration-dependent increase in the cAMP level in rabbit and human platelets with similar potency. Furthermore, cilostazol and milrinone were equally effective in inhibiting human platelet aggregation with a median inhibitory concentration (IC50) of 0.9 and 2 microM, respectively. In rabbit ventricular myocytes, however, cilostazol elevated cAMP levels to a significantly lesser extent (p < 0.05 vs. milrinone) [2]. Cilostazol inhibited SIPA dose-dependently in vitro. The IC50 value of cilostazol for inhibition of SIPA was 15 +/- 2.6 microM (m +/- SE, n=5), which was very similar to that (12.5 +/- 2.1 microM) for inhibition of ADP-induced platelet aggregation. Cilostazolpotentiates the inhibition of SIPA by PGE1 and enhances its ability to increase cAMP concentrations [3].;In vivo: A sing MedChem Express HY-17464
      Enzymes Tocris Bioscience 1692
      Metabolic Enzyme/Protease; MedChem Express HY-17464
      Metabolism TargetMol T0462
      Others MedChem Express HY-17464
      PDE MedChem Express HY-17464
      PDE3 TargetMol T0462
      PDE3A inhibitor. Also adenosine uptake inhibitor Tocris Bioscience 1692
      Phosphodiesterases Tocris Bioscience 1692
      Potent phosphodiesterase III A (PDE3A) inhibitor (IC50 = 0.2 ?M) and inhibitor of adenosine uptake. Has antimitogenic, antithrombotic, vasodilatory and cardiotonic properties in vivo. Also affects lip id levels in vivo. Tocris Bioscience 1692
      Potent phosphodiesterase III A (PDE3A) inhibitor (IC50 = 0.2 ?M) and inhibitor of adenosine uptake. Has antimitogenic, antithrombotic, vasodilatory and cardiotonic properties in vivo. Also affects lipid levels in vivo. Tocris Bioscience 1692
      Potent phosphodiesterase III A (PDE3A) inhibitor (IC50 = 0.2 muM) and inhibitor of adenosine uptake. Has antimitogenic, antithrombotic, vasodilatory and cardiotonic properties in vivo. Also affects lipid levels in vivo. Tocris Bioscience 1692

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

Density: 1.3±0.1 g/cm3
Boiling Point: 664.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.7±3.0 kJ/mol
Flash Point: 355.8±31.5 °C
Index of Refraction: 1.676
Molar Refractivity: 102.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 3.01
ACD/BCF (pH 5.5): 113.66
ACD/KOC (pH 5.5): 1030.24
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 113.72
ACD/KOC (pH 7.4): 1030.82
Polar Surface Area: 82 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 54.9±7.0 dyne/cm
Molar Volume: 273.8±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.74E-012  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  16.88
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2346.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.941E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -10.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4891
   Biowin2 (Non-Linear Model)     :   0.0833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2450  (months      )
   Biowin4 (Primary Survey Model) :   3.4418  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0027
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0541
 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):  1.73E-007 Pa (1.3E-009 mm Hg)
  Log Koa (Koawin est  ): 12.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.3 
       Octanol/air (Koa) model:  2.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 259.9860 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.621 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.187500 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.302 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.882E+005
      Log Koc:  5.275 

 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 = 1.506 (BCF = 32.06)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.15E+008  hours   (2.562E+007 days)
    Half-Life from Model Lake : 6.709E+009  hours   (2.795E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       0.0073          0.832        1000       
   Water     13              1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.236           1.3e+004     0          
     Persistence Time: 2.16e+003 hr




                    

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