WHC is still in active development. Read this to understand our approach.
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Thebaine

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Thebaine

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THEBAINE

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Thebaine

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Data

InChI: InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3

Synonyms: ZINC53199482,115-37-7,Morphinan, 6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methyl-,(5.alpha.)-,Thebain,C06173,CODEINE MONOHYDRATE IMPURITY G [EP IMPURITY],UNII-2P9MKG8GX7,DSSTox_GSID_46099,Thebaine solution, 1.0 mg/mL in methanol, ampule of 1 mL, certified reference material,THEBAINE [WHO-DD], 4,5alpha-Epoxy-3,6-dimethoxy-17-methyl-6,8-morphinadien,DEA No. 9333,HYDROCODONE HYDROGEN TARTRATE 2.5-HYDRATE IMPURITY I [EP IMPURITY],NCGC00247709-01,Thebaine 0.1 mg/ml in Methanol,Tox21_112863,Morphinan, 6,7,8,14-tetradehydro-4,5-alpha-epoxy-3,6-dimethoxy-17-methyl-,Thebaine, powder,Q63392872, Thebain,Thebaine, European Pharmacopoeia (EP) Reference Standard,CHEBI:9519,Codeine methyl enol ether,EINECS 204-084-1,CAS-115-37-7, UNII-2P9MKG8GX7,CODEINE HYDROCHLORIDE DIHYDRATE IMPURITY G [EP IMPURITY],DSSTox_RID_81337,(5alpha)-6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan,SCHEMBL37580, Paramorphine,D4R,CODEINE PHOSPHATE HEMIHYDRATE IMPURITY G [EP IMPURITY],THEBAINE, 2P9MKG8GX7,OXYCODONE HYDROCHLORIDE IMPURITY F [EP IMPURITY],DSSTox_CID_26099,IDS-NT-002, CHEBI:9519,4,5alpha-Epoxy-3,6-dimethoxy-17-methyl-6,8-morphinadien,DTXSID7046099,6,7,8,14-tetradehydro-4,5-epoxy-3,6-dimethoxy-17-methylmorphinan, NCGC00160239-01, EINECS 204-084-1, 115-37-7, Morphinan, 6,7,8,14-tetradehydro-4,5-alpha-epoxy-3,6-dimethoxy-17-methyl-,2P9MKG8GX7,3-O-Methyl-oripavin,3,6-dimethoxy-17-methyl-6,7,8,14-tetradehydro-4,5alpha-epoxymorphinan,Paramorphine, 3,6-dimethoxy-17-methyl-6,7,8,14-tetradehydro-4,5alpha-epoxymorphinan,Tox21_111751,(4R,7aR,12bS)-7,9-dimethoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline,CODEINE PHOSPHATE SESQUIHYDRATE IMPURITY G [EP IMPURITY],(5R,9R,13S)-4,5-Epoxy-3,6-dimethoxy-9alpha-methyl-6,8-morphinadien,tebaine,Kodein,SCHEMBL19880976, DEA No. 9333, 3-O-Methyl-oripavin, DSSTox_GSID_46099,(5.ALPHA.)-6,7,8,14-TETRADEHYDRO-4,5-EPOXY-3,6-DIMETHOXY-17-METHYLMORPHINAN, DSSTox_CID_26099,BDBM224032,CHEMBL403893,NCGC00160239-01,Thebaine, (5R,9R,13S)-4,5-Epoxy-3,6-dimethoxy-9alpha-methyl-6,8-morphinadien,Thenaine, DSSTox_RID_81337,THEBAINE [MI]

Estimated data

Solubility: -3.073 (log(S) in mol/L prediction using SolTranNet)

Blood Brain Barrier Permeability: Yes (prediction using frontiersin.org)

Addictivity Prediction: 75.9% (prediction based on www.mdpi.com)

Similarities

The following is a set of comparisons to understand the properties of this compound. This is still higly experimental and is still under active development. Please refer to our series of blog posts to fully understand our approach and its limitations. This information is for informational purposes only and should not be construed as medical advice.