Identification
- Generic Name
- Desomorphine
- DrugBank Accession Number
- DB01531
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental, Illicit
- Structure
Structure for Desomorphine (DB01531)
- Weight
- Average: 271.36
Monoisotopic: 271.15722892 - Chemical Formula
- C17H21NO2
- Synonyms
- 4,5-epoxy-3-hydroxy-n-methylmorphinan
- 6-deoxy-7,8-dihydromorphine
- Deoxydihydromorphine D
- Desomorphine
- Dihydrodeoxymorphine
- Dihydrodesoxymorphine D
- External IDs
- IDS-ND-002
- IDS-ND-002(SECT.3)
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Drug Interaction Integrate drug-drug
interactions in your software1,2-Benzodiazepine The risk or severity of adverse effects can be increased when Desomorphine is combined with 1,2-Benzodiazepine. Acetazolamide The risk or severity of adverse effects can be increased when Acetazolamide is combined with Desomorphine. Acetophenazine The risk or severity of hypotension and CNS depression can be increased when Acetophenazine is combined with Desomorphine. Aclidinium The risk or severity of adverse effects can be increased when Aclidinium is combined with Desomorphine. Agomelatine The risk or severity of adverse effects can be increased when Desomorphine is combined with Agomelatine. Alfentanil The risk or severity of adverse effects can be increased when Alfentanil is combined with Desomorphine. Alimemazine The risk or severity of hypotension and CNS depression can be increased when Alimemazine is combined with Desomorphine. Alloin The therapeutic efficacy of Alloin can be decreased when used in combination with Desomorphine. Almotriptan The risk or severity of adverse effects can be increased when Almotriptan is combined with Desomorphine. Alosetron The risk or severity of adverse effects can be increased when Alosetron is combined with Desomorphine. 
Identify potential medication risksEasily compare up to 40 drugs with our drug interaction checker.Get severity rating, description, and management advice.Learn more - Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- 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
- 1-hydroxy-2-unsubstituted benzenoid / Alkyl aryl ether / Amine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Coumaran / Ether / Hydrocarbon derivative show 13 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 7OP86J5E33
- CAS number
- 427-00-9
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5362456
- PubChem Substance
- 46506785
- ChemSpider
- 4515044
- ChEBI
- 135119
- ChEMBL
- CHEMBL2106274
- ZINC
- ZINC000004215567
- 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
Drug created at July 31, 2007 13:10 / Updated at February 21, 2021 18:51