Benzethidine

Identification

Name
Benzethidine
Accession Number
DB01518
Type
Small Molecule
Groups
Experimental, Illicit
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
IDS-NB-001 / NIH 7574
Categories
Not Available
UNII
X0I74BAR02
CAS number
3691-78-9
Weight
Average: 367.4813
Monoisotopic: 367.214743799
Chemical Formula
C23H29NO3
InChI Key
UVTBZAWTRVBTMK-UHFFFAOYSA-N
InChI
InChI=1S/C23H29NO3/c1-2-27-22(25)23(21-11-7-4-8-12-21)13-15-24(16-14-23)17-18-26-19-20-9-5-3-6-10-20/h3-12H,2,13-19H2,1H3
IUPAC Name
ethyl 1-[2-(benzyloxy)ethyl]-4-phenylpiperidine-4-carboxylate
SMILES
CCOC(=O)C1(CCN(CCOCC2=CC=CC=C2)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
PubChem Compound
62516
PubChem Substance
46507451
ChemSpider
56290
ChEMBL
CHEMBL2104234
Wikipedia
Benzethidine

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 Solubility0.00673 mg/mLALOGPS
logP3.98ALOGPS
logP4.13ChemAxon
logS-4.7ALOGPS
pKa (Strongest Basic)8.11ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.77 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity108.14 m3·mol-1ChemAxon
Polarizability41.89 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9965
Blood Brain Barrier+0.9429
Caco-2 permeable+0.5801
P-glycoprotein substrateSubstrate0.7515
P-glycoprotein inhibitor IInhibitor0.672
P-glycoprotein inhibitor IINon-inhibitor0.7176
Renal organic cation transporterInhibitor0.5248
CYP450 2C9 substrateNon-substrate0.824
CYP450 2D6 substrateNon-substrate0.74
CYP450 3A4 substrateNon-substrate0.5424
CYP450 1A2 substrateInhibitor0.6999
CYP450 2C9 inhibitorInhibitor0.7806
CYP450 2D6 inhibitorInhibitor0.7756
CYP450 2C19 inhibitorInhibitor0.6645
CYP450 3A4 inhibitorInhibitor0.8486
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8711
Ames testNon AMES toxic0.8916
CarcinogenicityNon-carcinogens0.8473
BiodegradationNot ready biodegradable0.9324
Rat acute toxicity3.1433 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7871
hERG inhibition (predictor II)Inhibitor0.6194
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Download (7.49 KB)
Spectra
SpectrumSpectrum TypeSplash Key
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 / Benzylethers / Aralkylamines / Trialkylamines / Carboxylic acid esters / Amino acids and derivatives / Monocarboxylic acids and derivatives / Dialkyl ethers / Azacyclic compounds / Organopnictogen compounds
show 3 more
Substituents
Phenylpiperidine / Benzylether / Piperidinecarboxylic acid / Aralkylamine / Monocyclic benzene moiety / Benzenoid / Amino acid or derivatives / Carboxylic acid ester / Tertiary aliphatic amine / Tertiary amine
show 15 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