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IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomyDesomorphine
Identification
- Name
- Desomorphine
- Accession Number
- DB01531
- Type
- Small Molecule
- Groups
- Experimental, Illicit
- Description
- Not Available
- Structure
- Synonyms
- 4,5-epoxy-3-hydroxy-n-methylmorphinan
- 6-deoxy-7,8-dihydromorphine
- Deoxydihydromorphine D
- Dihydrodeoxymorphine
- Dihydrodesoxymorphine D
- External IDs
- IDS-ND-002 / IDS-ND-002(SECT.3)
- Categories
- UNII
- 7OP86J5E33
- CAS number
- 427-00-9
- Weight
- Average: 271.36
Monoisotopic: 271.15722892 - Chemical Formula
- C17H21NO2
- InChI Key
- LNNWVNGFPYWNQE-GMIGKAJZSA-N
- InChI
- InChI=1S/C17H21NO2/c1-18-8-7-17-11-3-2-4-14(17)20-16-13(19)6-5-10(15(16)17)9-12(11)18/h5-6,11-12,14,19H,2-4,7-9H2,1H3/t11-,12+,14-,17+/m0/s1
- IUPAC Name
- (1S,5R,13S,17R)-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18)-trien-10-ol
- SMILES
- [H][C@@]12CCC[C@@]3([H])[C@@]4([H])CC5=CC=C(O)C(O1)=C5[C@@]23CCN4C
Pharmacology
- Indication
- Not Available
- Pharmacodynamics
- Not Available
- Mechanism of action
- Not Available
- Absorption
- Not Available
- Volume of distribution
- Not Available
- Protein binding
- Not Available
- Metabolism
- Not Available
- Route of elimination
- Not Available
- Half life
- Not Available
- Clearance
- Not Available
- Toxicity
- Not Available
- Affected organisms
- Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5362456
- PubChem Substance
- 46506785
- ChemSpider
- 4515044
- ChEBI
- 135119
- ChEMBL
- CHEMBL2106274
- Wikipedia
- Desomorphine
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.86 mg/mL ALOGPS logP 2.5 ALOGPS logP 2.11 ChemAxon logS -2.5 ALOGPS pKa (Strongest Acidic) 10.35 ChemAxon pKa (Strongest Basic) 9.38 ChemAxon Physiological Charge 1 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 32.7 Å2 ChemAxon Rotatable Bond Count 0 ChemAxon Refractivity 77.8 m3·mol-1 ChemAxon Polarizability 29.99 Å3 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET features
Property Value Probability Human Intestinal Absorption + 0.9964 Blood Brain Barrier + 0.9976 Caco-2 permeable + 0.8647 P-glycoprotein substrate Substrate 0.7728 P-glycoprotein inhibitor I Non-inhibitor 0.8039 P-glycoprotein inhibitor II Non-inhibitor 0.9509 Renal organic cation transporter Inhibitor 0.6957 CYP450 2C9 substrate Non-substrate 0.7987 CYP450 2D6 substrate Substrate 0.8615 CYP450 3A4 substrate Substrate 0.7723 CYP450 1A2 substrate Non-inhibitor 0.753 CYP450 2C9 inhibitor Non-inhibitor 0.9425 CYP450 2D6 inhibitor Inhibitor 0.5254 CYP450 2C19 inhibitor Non-inhibitor 0.7726 CYP450 3A4 inhibitor Non-inhibitor 0.7977 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9193 Ames test Non AMES toxic 0.6475 Carcinogenicity Non-carcinogens 0.9564 Biodegradation Not ready biodegradable 0.9841 Rat acute toxicity 3.0641 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7496 hERG inhibition (predictor II) Non-inhibitor 0.8412
Spectra
- Mass Spec (NIST)
- Download (9.57 KB)
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Taxonomy
- Description
- This compound belongs to the class of organic compounds known as morphinans. These are polycyclic compounds with a four-ring skeleton with three condensed six-member rings forming a partially hydrogenated phenanthrene moiety, one of which is aromatic while the two others are alicyclic.
- Kingdom
- Organic compounds
- Super Class
- Alkaloids and derivatives
- Class
- Morphinans
- Sub Class
- Not Available
- Direct Parent
- Morphinans
- Alternative Parents
- Phenanthrenes and derivatives / Tetralins / Coumarans / Aralkylamines / Alkyl aryl ethers / 1-hydroxy-2-unsubstituted benzenoids / Piperidines / Trialkylamines / Oxacyclic compounds / Azacyclic compounds show 2 more
- Substituents
- Morphinan / Phenanthrene / Tetralin / Coumaran / Alkyl aryl ether / 1-hydroxy-2-unsubstituted benzenoid / Aralkylamine / Piperidine / Benzenoid / Tertiary amine show 13 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
Drug created on July 31, 2007 07:10 / Updated on November 02, 2018 05:02