Cetiedil
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Cetiedil
- DrugBank Accession Number
- DB13753
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 349.53
Monoisotopic: 349.207550416 - Chemical Formula
- C20H31NO2S
- Synonyms
- Cetiedil
Pharmacology
- Indication
Not Available
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- 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 softwareIloprost Iloprost may increase the hypotensive activities of Cetiedil. Isosorbide mononitrate Cetiedil may increase the vasodilatory activities of Isosorbide mononitrate. Patent Blue The therapeutic efficacy of Cetiedil can be decreased when used in combination with Patent Blue. - Food Interactions
- Not Available
Products
- Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.
- Product Ingredients
Ingredient UNII CAS InChI Key Cetiedil citrate IE65P4OE02 16286-69-4 XMGJGSKRRWXOIF-UHFFFAOYSA-N
Categories
- ATC Codes
- C04AX26 — Cetiedil
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as azepanes. These are organic compounds containing a saturated seven member heterocycle, with one nitrogen atom.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Azepanes
- Sub Class
- Not Available
- Direct Parent
- Azepanes
- Alternative Parents
- Thiophenes / Heteroaromatic compounds / Trialkylamines / Carboxylic acid esters / Amino acids and derivatives / Monocarboxylic acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives show 1 more
- Substituents
- Amine / Amino acid or derivatives / Aromatic heteromonocyclic compound / Azacycle / Azepane / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Heteroaromatic compound / Hydrocarbon derivative show 10 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- azepanes (CHEBI:34619)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 621RT200TO
- CAS number
- 14176-10-4
- InChI Key
- MMNICIJVQJJHHF-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H31NO2S/c22-20(23-14-13-21-11-6-1-2-7-12-21)19(18-10-15-24-16-18)17-8-4-3-5-9-17/h10,15-17,19H,1-9,11-14H2
- IUPAC Name
- 2-(azepan-1-yl)ethyl 2-cyclohexyl-2-(thiophen-3-yl)acetate
- SMILES
- O=C(OCCN1CCCCCC1)C(C1CCCCC1)C1=CSC=C1
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0249834
- KEGG Compound
- C13786
- ChemSpider
- 59759
- 20609
- ChEBI
- 34619
- ChEMBL
- CHEMBL419380
- Wikipedia
- Cetiedil
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
Form Route Strength Capsule - Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00741 mg/mL ALOGPS logP 5.44 ALOGPS logP 5 Chemaxon logS -4.7 ALOGPS pKa (Strongest Basic) 8.73 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 29.54 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 99.73 m3·mol-1 Chemaxon Polarizability 40.42 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-1109000000-b847a5a86f30ca4b8813 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0129000000-138bbf2b0a07723e15c2 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0ufr-3679000000-dbf0fbcdd76c672e7157 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00b9-0952000000-3d3c5b0432dc343e5489 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004m-6941000000-637b7b0cc0300d907bb0 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0kbf-7903000000-4c1d3f92538be1e12344 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]- 181.30443 predictedDeepCCS 1.0 (2019) [M+H]+ 183.66243 predictedDeepCCS 1.0 (2019) [M+Na]+ 189.75557 predictedDeepCCS 1.0 (2019)
Drug created at June 23, 2017 20:47 / Updated at September 28, 2023 05:47