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Search term: ZKLXUUYLEHCAMF-UUWFMWQGBL
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Inherent Properties, Identifiers and References
ChemSpider ID: 4575366
Empirical Formula: C18H19NO3
Molecular Weight: 297.3484
Nominal Mass: 297 Da
Average Mass: 297.3484 Da
Monoisotopic Mass: 297.136493 Da
Systematic Name:
SMILES: Oc5ccc4c2c5O[C@H]3C(/OC)=C\C=C1\[C@H](N(CC[C@]123)C)C4
InChI: InChI=1/C18H19NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)5​-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3/t12-,17+,18+​/m1/s1
InChIKey: ZKLXUUYLEHCAMF-UUWFMWQGBL
Std. InChI: InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-6-14(21-2)17(18)22-16-13(20)​5-3-10(15(16)18)9-12(11)19/h3-6,12,17,20H,7-9H2,1-2H3/t12-,17+,18​+/m1/s1
Std. InChIKey: ZKLXUUYLEHCAMF-UUWFMWQGSA-N
(Details...) Wikipedia Article(s)
Oripavine is an opiate and the major metabolite of thebaine. It is the parent compound from which a series of semi-synthetic opioids are derived, which includes the widely used compounds etorphine and buprenorphine. Although its analgesic potency is comparable to morphine, it is not used clinically due to its severe toxicity and low therapeutic index. Read more... or Edit at Wikipedia...
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Names and Synonyms

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(5alpha)-​6-Methoxy​-17-methy​l-6,7,8,1​4-tetrade​hydro-4,5​-epoxymor​phinan-3-​ol

207-385-6 [EINECS/ELINCS]

467-04-9 [RN]

Morphinan​-3-ol, 6,​7,8,14-te​tradehydr​o-4,5-.al​pha.-epox​y-6-metho​xy-17-met​hyl-

Morphinan​-3-ol, 6,​7,8,14-te​tradehydr​o-4,5-epo​xy-6-meth​oxy-17-me​thyl-, (5​.alpha.)-

morphinan​-3-ol, 6,​7,8,14-te​tradehydr​o-4,5-epo​xy-6-meth​oxy-17-me​thyl-, (5​alpha)-

O3-Demeth​ylthebaine

(5?)-6,7,​8,14-tetr​adehydro-​4,5-epoxy​-6-methox​y-17-meth​ylmorphin​an-3-ol

(5alpha)-​6,7,8,14-​Tetradehy​dro-4,5-e​poxy-6-me​thoxy-17-​methylmor​phinan-3-​ol

4-27-00-0​2270 (Bei​lstein Ha​ndbook Re​ference) [Beilstein]

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Database ID(s)

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(Details...) ACD/Labs Predicted Properties
ACD/LogP: 1.64 # of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5): ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5): ACD/KOC (pH 7.4):
#H bond acceptors: 4 #H bond donors: 1
#Freely Rotating Bonds: 2 Polar Surface Area: 30.93 Å2
Index of Refraction: 1.694 Molar Refractivity: 82.35 cm3
Molar Volume: 214.4 cm3 Polarizability: 32.64 10-24cm3
Surface Tension: 63.4 dyne/cm Density: 1.38 g/cm3
Flash Point: 244.4 °C Enthalpy of Vaporization: 77.34 kJ/mol
Boiling Point: 480.5 °C at 760 mmHg Vapour Pressure: 7.41E-10 mmHg at 25°C
MeSH
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  407.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-008  (Modified Grain method)
    Subcooled liquid VP: 1.14E-006 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):  7351
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1810.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.964E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -10.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1718
   Biowin2 (Non-Linear Model)     :   0.0077
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9899  (months      )
   Biowin4 (Primary Survey Model) :   3.0158  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1095
   Biowin6 (MITI Non-Linear Model):   0.0125
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3515
 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):  0.000152 Pa (1.14E-006 mm Hg)
  Log Koa (Koawin est  ): 12.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0197 
       Octanol/air (Koa) model:  0.605 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.416 
       Mackay model           :  0.612 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 528.3661 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.575 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   171.112503 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =      9.644 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.514 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.032E+004
      Log Koc:  4.014 

 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 = 0.424 (BCF = 2.652)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.53E+009  hours   (1.471E+008 days)
    Half-Life from Model Lake : 3.851E+010  hours   (1.605E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       5.08e-006       0.121        1000       
   Water     35.5            1.44e+003    1000       
   Soil      64.4            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.47e+003 hr
(Details...) SimBioSys LASSO
Descriptors: 0, 0, 0, 0, 0, 0, 0, 5, 0, 0, 1, 2, 4, 4, 10, 0, 8, 0, 0, 0, 2, 0, 0, 0
CategoryTargetPDB CodeLASSO Score
Nuclear Hormone ReceptorsPPARg, peroxisome proliferator activated receptor1fm90.03
Other EnzymesHIVRT, HIV reverse transcriptase1rt10.02
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
Other EnzymesAChE, acetylcholinesterase1eve0.01
MetalloenzymesPDE5, phosphodiesterase 51xp00.01
Nuclear Hormone ReceptorsMR, mineralocorticoid receptor2aa20.01
Other EnzymesPARP, poly(ADP-ribose) polymerase1efy0.01
Nuclear Hormone ReceptorsGR, glucocorticoid receptor1m2z0.00
Other EnzymesPNP, purine nucleoside phosphorylase1b8o0.00
Other EnzymesAmpC, AmpC beta-lactamase1xgj0.00
Serine ProteasesThrombin1ba80.00
Nuclear Hormone ReceptorsER, estrogen receptor; agonist1l2i0.00
Nuclear Hormone ReceptorsPR, progesterone receptor1sr70.00
Folate EnzymesDHFR, dihydrofolate reductase3dfr0.00
Other EnzymesGPB, glycogen phosphorylase1a8i0.00
KinasesVEGFr2, vascular endothelial growth factor receptor1vr20.00
Folate EnzymesGART, glycinamide ribonucleotide transformylase1c2t0.00
KinasesFGFr1, fibroblast growth factor receptor kinase1agw0.00
Other EnzymesSAHH, S-adenosyl-homocysteine hydrolase1a7a0.00
Other EnzymesInhA, enoyl ACP reductase1p440.00
MetalloenzymesACE, angiotensin-converting enzyme1o860.00
Other EnzymesALR2, aldose reductase1ah30.00
Other EnzymesNA, neuraminidase1a4g0.00
Nuclear Hormone ReceptorsRXRa, retinoic X receptor R1mvc0.00
MetalloenzymesADA, adenosine deaminase1stw0.00
KinasesP38 MAP, P38 mitogen activated protein1kv20.00
Nuclear Hormone ReceptorsAR, androgen receptor1xq20.00
Nuclear Hormone ReceptorsER, estrogen receptor; antagonist3ert0.00
Serine ProteasesTrypsin1bju0.00
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