Identification
- Generic Name
- Etoxeridine
- DrugBank Accession Number
- DB01505
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental, Illicit
- Structure
Structure for Etoxeridine (DB01505)
- Weight
- Average: 321.4113
Monoisotopic: 321.194008357 - Chemical Formula
- C18H27NO4
- Synonyms
- Etoxeridine
- External IDs
- IDS-NE-008
- UCB-2073
- WY-2039
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.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Piperidines
- Sub Class
- Phenylpiperidines
- Direct Parent
- Phenylpiperidines
- Alternative Parents
- Piperidinecarboxylic acids / Aralkylamines / Benzene and substituted derivatives / Trialkylamines / Carboxylic acid esters / Amino acids and derivatives / Monocarboxylic acids and derivatives / Dialkyl ethers / Azacyclic compounds / Primary alcohols show 4 more
- Substituents
- Alcohol / Amine / Amino acid or derivatives / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester show 16 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- RHW35E1G7E
- CAS number
- 469-82-9
- InChI Key
- KJTKYGFGPQSRRA-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H27NO4/c1-2-23-17(21)18(16-6-4-3-5-7-16)8-10-19(11-9-18)12-14-22-15-13-20/h3-7,20H,2,8-15H2,1H3
- IUPAC Name
- ethyl 1-[2-(2-hydroxyethoxy)ethyl]-4-phenylpiperidine-4-carboxylate
- SMILES
- CCOC(=O)C1(CCN(CCOCCO)CC1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- KEGG Drug
- D02151
- PubChem Compound
- 61122
- PubChem Substance
- 46505813
- ChemSpider
- 55070
- ChEMBL
- CHEMBL2104254
- ZINC
- ZINC000004215962
- Wikipedia
- Etoxeridine
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 1.37 mg/mL ALOGPS logP 2 ALOGPS logP 1.72 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 15.12 Chemaxon pKa (Strongest Basic) 8.02 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 59 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 89.82 m3·mol-1 Chemaxon Polarizability 36.25 Å3 Chemaxon Number of Rings 2 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 + 0.9565 Blood Brain Barrier + 0.8054 Caco-2 permeable - 0.5632 P-glycoprotein substrate Substrate 0.8321 P-glycoprotein inhibitor I Inhibitor 0.6464 P-glycoprotein inhibitor II Non-inhibitor 0.7472 Renal organic cation transporter Non-inhibitor 0.6327 CYP450 2C9 substrate Non-substrate 0.7692 CYP450 2D6 substrate Non-substrate 0.8463 CYP450 3A4 substrate Non-substrate 0.5563 CYP450 1A2 substrate Non-inhibitor 0.8476 CYP450 2C9 inhibitor Non-inhibitor 0.6336 CYP450 2D6 inhibitor Non-inhibitor 0.568 CYP450 2C19 inhibitor Non-inhibitor 0.7962 CYP450 3A4 inhibitor Inhibitor 0.6312 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6461 Ames test Non AMES toxic 0.8687 Carcinogenicity Non-carcinogens 0.8758 Biodegradation Not ready biodegradable 0.8935 Rat acute toxicity 3.1605 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9192 hERG inhibition (predictor II) Inhibitor 0.7024
Spectra
- Mass Spec (NIST)
- Not Available
- 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