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ChemSpider 2D Image | Lornoxicam | C13H10ClN3O4S2

Lornoxicam

  • Molecular FormulaC13H10ClN3O4S2
  • Average mass371.819 Da
  • Monoisotopic mass370.980133 Da
  • ChemSpider ID10442760

More details:



Featured data source



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

1,1-Dioxyde de 6-chloro-4-hydroxy-2-méthyl-N-(2-pyridinyl)-2H-thiéno[2,3-e][1,2]thiazine-3-carboxamide [French] [ACD/IUPAC Name]
2H-thieno[2,3-e]-1,2-thiazine-3-carboxamide, 6-chloro-4-hydroxy-2-methyl-N-2-pyridinyl-, 1,1-dioxide [ACD/Index Name]
6233
6-Chlor-4-hydroxy-2-methyl-N-(2-pyridinyl)-2H-thieno[2,3-e][1,2]thiazin-3-carboxamid-1,1-dioxid [German] [ACD/IUPAC Name]
6-Chlor-4-hydroxy-2-methyl-N-(pyridin-2-yl)-2H-thieno[2,3-e][1,2]thiazin-3-carboxamid-1,1-dioxid
6-Chloro-4-hydroxy-2-methyl-N-(2-pyridinyl)-2H-thieno[2,3-e][1,2]thiazine-3-carboxamide 1,1-dioxide [ACD/IUPAC Name]
6-Chloro-4-hydroxy-2-methyl-N-(pyridin-2-yl)-2H-thieno[2,3-e][1,2]thiazine-3-carboxamide 1,1-dioxide
6-Chloro-4-hydroxy-2-methyl-N-2-pyridinyl-2H-thieno[2,3-e]-1,2-thiazine-3-carboxamide 1,1-dioxide
70374-39-9 [RN]
Chlortenoxicam
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

TS 110 [DBID]
BRN 1039965 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      36/37/38 LKT Labs [L5870]
      GHS07 Biosynth Q-101309
      H315; H319; H335 Biosynth Q-101309
      H319, H335, H315 LKT Labs [L5870]
      IRRITANT Matrix Scientific 063853
      Irritant SynQuest 65719, 8H70-5-Z6
      M01AC05 Wikidata Q2734874
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-101309
      Very Toxic/Store at -20?C SynQuest 8H70-5-Z6
      Warning Biosynth Q-101309
      Xi LKT Labs [L5870]
    • Chemical Class:

      A thienothiazine-derived monocarboxylic acid amide obtained by formal condensation of the carboxy group of 6-chloro-4-hydroxy-2-methylthieno[2,3-<ital>e</ital>][1,2]thiazine-3-carboxylic acid 1,1-diox ide with the amino group of 2-aminopyridine. Used for the treatment of pain, primarily resulting from inflammatory diseases of the joints, osteoarthritis, surgery, sciatica and other inflammations. ChEBI CHEBI:31783
    • Bio Activity:

      COX MedChem Express HY-B0367
      Immunology/Inflammation MedChem Express HY-B0367
      Immunology/Inflammation; MedChem Express HY-B0367
      Lornoxicam, a COX-1 and COX-2 inhibitor, is a new nonsteroidal anti-inflammatory drug (NSAID). MedChem Express
      Lornoxicam, a COX-1 and COX-2 inhibitor, is a new nonsteroidal anti-inflammatory drug (NSAID).; Target: COX; Lornoxicam showed a balanced inhibition of COX-1/-2 exhibiting the lowest IC50 (0.005 microM/0.008 microM) of the large panel of NSAIDs tested. MedChem Express HY-B0367
      Lornoxicam, a COX-1 and COX-2 inhibitor, is a new nonsteroidal anti-inflammatory drug (NSAID).;Target: COXLornoxicam showed a balanced inhibition of COX-1/-2 exhibiting the lowest IC50 (0.005 microM/0.008 microM) of the large panel of NSAIDs tested. lornoxicam showed a marked inhibition of IL-6 formation (IC50 54 microM) while the formation ofTNF-alpha, IL-1beta and IL-8 was only moderately affected [1]. Lornoxicam is effective in the treatment of patients with activated osteoarthritis; the analgesic and anti-inflammatory effects of lornoxicam are significantly superior to those of rofecoxib without inferiority in tolerability [2]. Lornoxicam was fully effective for prevention of hyperalgesia [3]. MedChem Express HY-B0367

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.741
Molar Refractivity: 86.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 2.72
ACD/KOC (pH 5.5): 34.55
ACD/LogD (pH 7.4): -0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 136 Å2
Polarizability: 34.2±0.5 10-24cm3
Surface Tension: 91.8±3.0 dyne/cm
Molar Volume: 213.4±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-016  (Modified Grain method)
    Subcooled liquid VP: 2E-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):  11.52
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7755.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Thiophenes
       Acrylamides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.463E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -17.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6024
   Biowin2 (Non-Linear Model)     :   0.1076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0625  (months      )
   Biowin4 (Primary Survey Model) :   3.4621  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0921
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0830
 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):  2.67E-011 Pa (2E-013 mm Hg)
  Log Koa (Koawin est  ): 20.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13E+005 
       Octanol/air (Koa) model:  5.62E+007 
   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 =  33.9470 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.781 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  131.9
      Log Koc:  2.120 

 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 = 1.642 (BCF = 43.9)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.649E+015  hours   (4.021E+014 days)
    Half-Life from Model Lake : 1.053E+017  hours   (4.386E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               6.04  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       4.62e-006       4.79         1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.29            1.3e+004     0          
     Persistence Time: 2.7e+003 hr




                    

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