Etoxeridine

Identification

Name
Etoxeridine
Accession Number
DB01505
Type
Small Molecule
Groups
Experimental, Illicit
Description
Not Available
Structure
Thumb
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

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Drug
D02151
PubChem Compound
61122
PubChem Substance
46505813
ChemSpider
55070
ChEMBL
CHEMBL2104254
Wikipedia
Etoxeridine

Clinical Trials

Clinical Trials
Not Available

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
Polarizability36.24 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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot 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 October 01, 2018 13:05