Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Dihydroetorphine
- DrugBank Accession Number
- DB01450
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental, Illicit
- Structure
Structure for Dihydroetorphine (DB01450)
- Weight
- Average: 413.5497
Monoisotopic: 413.256608613 - Chemical Formula
- C25H35NO4
- Synonyms
- Not Available
- External IDs
- IDS-ND-025
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
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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. View sample adverse effects data in our new Data Library!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 Dihydroetorphine is combined with 1,2-Benzodiazepine. Acetazolamide The risk or severity of CNS depression can be increased when Acetazolamide is combined with Dihydroetorphine. Acetophenazine The risk or severity of hypotension and CNS depression can be increased when Acetophenazine is combined with Dihydroetorphine. Aclidinium The risk or severity of adverse effects can be increased when Aclidinium is combined with Dihydroetorphine. Agomelatine The risk or severity of CNS depression can be increased when Dihydroetorphine is combined with Agomelatine. - Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Phenanthrenes and derivatives
- Sub Class
- Not Available
- Direct Parent
- Phenanthrenes and derivatives
- Alternative Parents
- Tetralins / Azaspirodecane derivatives / Coumarans / Aralkylamines / Alkyl aryl ethers / 1-hydroxy-2-unsubstituted benzenoids / Piperidines / Tertiary alcohols / Trialkylamines / Oxacyclic compounds show 4 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Alcohol / Alkyl aryl ether / Amine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Azaspirodecane / Coumaran / Dialkyl ether show 15 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- QQX8S479YV
- CAS number
- 14357-76-7
- InChI Key
- BRTSNYPDACNMIP-FAWZKKEFSA-N
- InChI
- InChI=1S/C25H35NO4/c1-5-8-22(2,28)17-14-23-9-10-25(17,29-4)21-24(23)11-12-26(3)18(23)13-15-6-7-16(27)20(30-21)19(15)24/h6-7,17-18,21,27-28H,5,8-14H2,1-4H3/t17-,18-,21-,22-,23-,24+,25-/m1/s1
- IUPAC Name
- (1S,2R,6S,14R,15R,16R)-16-(2-hydroxypentan-2-yl)-15-methoxy-3-methyl-13-oxa-3-azahexacyclo[13.2.2.1^{2,8}.0^{1,6}.0^{6,14}.0^{7,12}]icosa-7,9,11-trien-11-ol
- SMILES
- [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]11CC[C@@]2(OC)[C@]([H])(C1)[C@](C)(O)CCC
References
- General References
- Not Available
- External Links
- PubChem Compound
- 107765
- PubChem Substance
- 46507682
- ChemSpider
- 96924
- ZINC
- ZINC000005843973
- Wikipedia
- Dihydroetorphine
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data
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 0.114 mg/mL ALOGPS logP 2.98 ALOGPS logP 2.66 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 10.24 Chemaxon pKa (Strongest Basic) 9.13 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 62.16 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 115.55 m3·mol-1 Chemaxon Polarizability 46.35 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9829 Blood Brain Barrier + 0.9712 Caco-2 permeable + 0.7053 P-glycoprotein substrate Substrate 0.9173 P-glycoprotein inhibitor I Inhibitor 0.7031 P-glycoprotein inhibitor II Non-inhibitor 0.8397 Renal organic cation transporter Non-inhibitor 0.6108 CYP450 2C9 substrate Non-substrate 0.8678 CYP450 2D6 substrate Substrate 0.7836 CYP450 3A4 substrate Substrate 0.8022 CYP450 1A2 substrate Non-inhibitor 0.9409 CYP450 2C9 inhibitor Non-inhibitor 0.8912 CYP450 2D6 inhibitor Non-inhibitor 0.6514 CYP450 2C19 inhibitor Non-inhibitor 0.8578 CYP450 3A4 inhibitor Non-inhibitor 0.8133 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9418 Ames test Non AMES toxic 0.7704 Carcinogenicity Non-carcinogens 0.9335 Biodegradation Not ready biodegradable 0.9958 Rat acute toxicity 3.4494 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8552 hERG inhibition (predictor II) Non-inhibitor 0.6577
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-002f-9005000000-0b2b558233c8074d2263 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0009200000-3e73f4a64cd81d924551 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0000900000-3403783aae073803cade Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-1009000000-5d0e9f31f3e85b1a0c63 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0000900000-6d2e37bf9e4a9d837194 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-2002900000-7a69b77cb75c1b70050f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-08fr-2009400000-e8eb327622ca34652753 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 192.26416 predictedDeepCCS 1.0 (2019) [M+H]+ 194.08907 predictedDeepCCS 1.0 (2019) [M+Na]+ 199.76692 predictedDeepCCS 1.0 (2019)
Drug created at July 31, 2007 13:09 / Updated at June 12, 2020 16:51