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IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomyEtoxeridine
Identification
- Name
- Etoxeridine
- Accession Number
- DB01505
- Type
- Small Molecule
- Groups
- Experimental, Illicit
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- External IDs
- IDS-NE-008 / UCB-2073 / WY-2039
- Categories
- Not Available
- UNII
- RHW35E1G7E
- CAS number
- 469-82-9
- Weight
- Average: 321.4113
Monoisotopic: 321.194008357 - Chemical Formula
- C18H27NO4
- 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
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
- KEGG Drug
- D02151
- PubChem Compound
- 61122
- PubChem Substance
- 46505813
- ChemSpider
- 55070
- ChEMBL
- CHEMBL2104254
- 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 36.24 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
Taxonomy
- 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
- Phenylpiperidine / Piperidinecarboxylic acid / Aralkylamine / Monocyclic benzene moiety / Benzenoid / Amino acid or derivatives / Tertiary aliphatic amine / Tertiary amine / Carboxylic acid ester / Azacycle show 16 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
Drug created on July 31, 2007 07:10 / Updated on November 02, 2018 05:02