Bookmark and Share
1 hit(s) found in 0.08 seconds
Search term: BRUQQQPBMZOVGD-XFKAJCMBBP
Found by InChIKey (full match)
Please login to be able to add spectra, identifiers, links and publications.
  • Comments
  • Image
  • Spectrum
  • CIF
  • Identifier
  • Description
  • Add:
Inherent Properties, Identifiers and References
ChemSpider ID: 4447649
Empirical Formula: C18H21NO4
Molecular Weight: 315.3636
Nominal Mass: 315 Da
Average Mass: 315.3636 Da
Monoisotopic Mass: 315.147058 Da
Systematic Name:
SMILES: O=C4[C@@H]5Oc1c2c(ccc1OC)C[C@H]3N(CC[C@]25[C@@]3(O)CC4)C
InChI: InChI=1/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)1​1(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+,​17+,18-/m1/s1
InChIKey: BRUQQQPBMZOVGD-XFKAJCMBBP
Std. InChI: InChI=1S/C18H21NO4/c1-19-8-7-17-14-10-3-4-12(22-2)15(14)23-16(17)​11(20)5-6-18(17,21)13(19)9-10/h3-4,13,16,21H,5-9H2,1-2H3/t13-,16+​,17+,18-/m1/s1
Std. InChIKey: BRUQQQPBMZOVGD-XFKAJCMBSA-N
(Details...) Wikipedia Article(s)
Oxycodone is an opioid analgesic medication synthesized from opium-derived thebaine. It was developed in 1916 in Germany, as one of several new semi-synthetic opioids in an attempt to improve on the existing opiates and opioids: morphine, diacetylmorphine (heroin), and codeine. Currently it is formulated as single ingredient products or compounded products. Some common examples of compounding are oxycodone with acetaminophen or NSAIDs such as ibuprofen. The formulations are available as generics but are also made under various brand names. OxyContin is Purdue Pharma's brand for time-release single-ingredient oxycodone oral medication. The manufacturing rights to generic oxycodone time-release is under dispute. Oxycodone oral medications are generally prescribed for the relief of moderate to severe pain. Read more... or Edit at Wikipedia...
Associated Data Sources and Commercial Suppliers Filter
Patents
PubMed Articles
Disclaimer (Details...) Supplemental Information
Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(-)-Oxyco​done

(1S,5R,13​R,17S)-17​-Hydroxy-​10-methox​y-4-methy​l-12-oxa-​4-azapent​acyclo[9.​6.1.0~1,1​3~.0~5,17​~.0~7,18~​]octadeca​-7(18),8,​10-trien-​14-on

(1S,5R,13​R,17S)-17​-hydroxy-​10-methox​y-4-methy​l-12-oxa-​4-azapent​acyclo[9.​6.1.0~1,1​3~.0~5,17​~.0~7,18~​]octadeca​-7(18),8,​10-trien-​14-one

(1S,5R,13​R,17S)-17​-hydroxy-​10-méthox​y-4-méthy​l-12-oxa-​4-azapent​acyclo[9.​6.1.0~1,1​3~.0~5,17​~.0~7,18~​]octadéca​-7(18),8,​10-trién-​14-one

(5a)-4,5-​Epoxy-14-​hydroxy-3​-methoxy-​17-methyl​morphinan​-6-one

(5alpha)-​14-hydrox​y-17-meth​yl-3-(met​hyloxy)-4​,5-epoxym​orphinan-​6-one

(5alpha)-​14-Hydrox​y-3-metho​xy-17-met​hyl-4,5-e​poxymorph​inan-6-one

14-Hydrox​ydihydroc​odeinone

200-960-2 [EINECS/ELINCS]

Eubine

More...
Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(Details...) ACD/Labs Predicted Properties
ACD/LogP: 1.67 # of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): -0.47 ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 5.5): 1 ACD/BCF (pH 7.4): 3.76
ACD/KOC (pH 5.5): 1.42 ACD/KOC (pH 7.4): 66.4
#H bond acceptors: 5 #H bond donors: 1
#Freely Rotating Bonds: 2 Polar Surface Area: 48 Å2
Index of Refraction: 1.659 Molar Refractivity: 83.11 cm3
Molar Volume: 225.3 cm3 Polarizability: 32.95 10-24cm3
Surface Tension: 64.5 dyne/cm Density: 1.39 g/cm3
Flash Point: 257.1 °C Enthalpy of Vaporization: 81.13 kJ/mol
Boiling Point: 501.6 °C at 760 mmHg Vapour Pressure: 7.02E-11 mmHg at 25°C
MeSH
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-010  (Modified Grain method)
    MP  (exp database):  219 deg C
    Subcooled liquid VP: 2.62E-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):  2.764e+004
       log Kow used: 0.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6420.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.333E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (KowWin est)
  Log Kaw used:  -14.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3496
   Biowin2 (Non-Linear Model)     :   0.0746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6096  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8613  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3979
   Biowin6 (MITI Non-Linear Model):   0.0911
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8160
 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):  3.49E-006 Pa (2.62E-008 mm Hg)
  Log Koa (Koawin est  ): 14.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.859 
       Octanol/air (Koa) model:  118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 242.9487 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.528 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  114.9
      Log Koc:  2.060 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.462E+012  hours   (1.859E+011 days)
    Half-Life from Model Lake : 4.868E+013  hours   (2.028E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       2.42e-007       1.06         1000       
   Water     50.6            4.32e+003    1000       
   Soil      49.3            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 1.6e+003 hr
(Details...) SimBioSys LASSO
Descriptors: 0, 0, 0, 0, 0, 0, 0, 7, 0, 0, 1, 2, 8, 2, 10, 0, 6, 0, 1, 1, 0, 0, 0, 0
CategoryTargetPDB CodeLASSO Score
Nuclear Hormone ReceptorsPPARg, peroxisome proliferator activated receptor1fm90.03
KinasesPDGFrb, platelet derived growth factor receptor kinaseN/A0.02
KinasesTK, thymidine kinase1kim0.02
KinasesSRC, tyrosine kinase SRC2src0.01
Other EnzymesHMGR, hydroxymethylglutaryl-CoA reductase1hw80.01
Other EnzymesHIVPR, HIV protease1hpx0.01
KinasesHSP90, human heat shock protein 901uy60.01
MetalloenzymesPDE5, phosphodiesterase 51xp00.01
Nuclear Hormone ReceptorsMR, mineralocorticoid receptor2aa20.01
Other EnzymesPARP, poly(ADP-ribose) polymerase1efy0.01
Other EnzymesPNP, purine nucleoside phosphorylase1b8o0.00
Other EnzymesAmpC, AmpC beta-lactamase1xgj0.00
Nuclear Hormone ReceptorsER, estrogen receptor; agonist1l2i0.00
Other EnzymesSAHH, S-adenosyl-homocysteine hydrolase1a7a0.00
Nuclear Hormone ReceptorsGR, glucocorticoid receptor1m2z0.00
Folate EnzymesDHFR, dihydrofolate reductase3dfr0.00
MetalloenzymesADA, adenosine deaminase1stw0.00
KinasesVEGFr2, vascular endothelial growth factor receptor1vr20.00
Other EnzymesGPB, glycogen phosphorylase1a8i0.00
Other EnzymesAChE, acetylcholinesterase1eve0.00
KinasesFGFr1, fibroblast growth factor receptor kinase1agw0.00
Serine ProteasesThrombin1ba80.00
Other EnzymesInhA, enoyl ACP reductase1p440.00
Nuclear Hormone ReceptorsRXRa, retinoic X receptor R1mvc0.00
Other EnzymesALR2, aldose reductase1ah30.00
Folate EnzymesGART, glycinamide ribonucleotide transformylase1c2t0.00
MetalloenzymesACE, angiotensin-converting enzyme1o860.00
Nuclear Hormone ReceptorsAR, androgen receptor1xq20.00
KinasesP38 MAP, P38 mitogen activated protein1kv20.00
Nuclear Hormone ReceptorsER, estrogen receptor; antagonist3ert0.00
Other EnzymesNA, neuraminidase1a4g0.00
Other EnzymesHIVRT, HIV reverse transcriptase1rt10.00
KinasesEGFr, epidermal growth factor receptor1m170.00
Serine ProteasesFXa, factor Xa1f0r0.00
KinasesCDK2, cyclindependent kinase 21ckp0.00
MetalloenzymesCOMT, catechol O-methyltransferase1h1d0.00
Other EnzymesCOX-1, cyclooxygenase-11p4g0.00
Other EnzymesCOX-2, cyclooxygenase-21cx20.00
Serine ProteasesTrypsin1bju0.00