NAV

Etoxeridine

Identification

Generic Name
Etoxeridine
DrugBank Accession Number
DB01505
Background

Not Available

Type
Small Molecule
Groups
Experimental, Illicit
Structure
3D
Similar Structures
Weight
Average: 321.4113
Monoisotopic: 321.194008357
Chemical Formula
C18H27NO4
Synonyms
  • Etoxeridine
External IDs
  • IDS-NE-008
  • UCB-2073
  • WY-2039
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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
KEGG Drug
D02151
PubChem Compound
61122
PubChem Substance
46505813
ChemSpider
55070
ChEMBL
CHEMBL2104254
ZINC
ZINC000004215962
Wikipedia
Etoxeridine

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility1.37 mg/mLALOGPS
logP2ALOGPS
logP1.72Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)15.12Chemaxon
pKa (Strongest Basic)8.02Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area59 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity89.82 m3·mol-1Chemaxon
Polarizability36.25 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9565
Blood Brain Barrier+0.8054
Caco-2 permeable-0.5632
P-glycoprotein substrateSubstrate0.8321
P-glycoprotein inhibitor IInhibitor0.6464
P-glycoprotein inhibitor IINon-inhibitor0.7472
Renal organic cation transporterNon-inhibitor0.6327
CYP450 2C9 substrateNon-substrate0.7692
CYP450 2D6 substrateNon-substrate0.8463
CYP450 3A4 substrateNon-substrate0.5563
CYP450 1A2 substrateNon-inhibitor0.8476
CYP450 2C9 inhibitorNon-inhibitor0.6336
CYP450 2D6 inhibitorNon-inhibitor0.568
CYP450 2C19 inhibitorNon-inhibitor0.7962
CYP450 3A4 inhibitorInhibitor0.6312
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6461
Ames testNon AMES toxic0.8687
CarcinogenicityNon-carcinogens0.8758
BiodegradationNot ready biodegradable0.8935
Rat acute toxicity3.1605 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9192
hERG inhibition (predictor II)Inhibitor0.7024
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-006t-5960000000-87b5717f48c254226aa2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0019000000-6752b5ac750452665c40
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1093000000-7aa01b658a9310deafe9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uk9-0392000000-753f9ee0c10bf6a6c4ca
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-3194000000-36f865990a316a374bcc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001s-0930000000-5aef6e95a028e8c57c3b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0abi-1940000000-3f1ae107774a171133cd
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-182.5601297
predicted
DarkChem Lite v0.1.0
[M-H]-176.8629
predicted
DeepCCS 1.0 (2019)
[M+H]+182.3775297
predicted
DarkChem Lite v0.1.0
[M+H]+179.2209
predicted
DeepCCS 1.0 (2019)
[M+Na]+182.7756297
predicted
DarkChem Lite v0.1.0
[M+Na]+185.31404
predicted
DeepCCS 1.0 (2019)

Drug created at July 31, 2007 13:10 / Updated at February 21, 2021 18:51