Furethidine

Identification

Name
Furethidine
Accession Number
DB01464
Type
Small Molecule
Groups
Experimental, Illicit
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
6U9XA4JOD4
CAS number
2385-81-1
Weight
Average: 361.4751
Monoisotopic: 361.225308485
Chemical Formula
C21H31NO4
InChI Key
NNCOZXNZFLUYGG-UHFFFAOYSA-N
InChI
InChI=1S/C21H31NO4/c1-2-25-20(23)21(18-7-4-3-5-8-18)10-12-22(13-11-21)14-16-24-17-19-9-6-15-26-19/h3-5,7-8,19H,2,6,9-17H2,1H3
IUPAC Name
ethyl 1-[2-(oxolan-2-ylmethoxy)ethyl]-4-phenylpiperidine-4-carboxylate
SMILES
CCOC(=O)C1(CCN(CCOCC2CCCO2)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
61306
PubChem Substance
46506907
ChemSpider
55245
ChEMBL
CHEMBL2105078
Wikipedia
Furethidine

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
PropertyValueSource
melting point (°C)28 °CPhysProp
boiling point (°C)210 °C at 5.00E-01 mm HgPhysProp
pKa7.48MERCK INDEX (1996)
Predicted Properties
PropertyValueSource
Water Solubility0.0485 mg/mLALOGPS
logP2.86ALOGPS
logP2.83ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)7.98ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area48 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity101.78 m3·mol-1ChemAxon
Polarizability41.23 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9945
Blood Brain Barrier+0.9598
Caco-2 permeable+0.5171
P-glycoprotein substrateSubstrate0.7343
P-glycoprotein inhibitor IInhibitor0.7594
P-glycoprotein inhibitor IINon-inhibitor0.5298
Renal organic cation transporterInhibitor0.525
CYP450 2C9 substrateNon-substrate0.863
CYP450 2D6 substrateNon-substrate0.7596
CYP450 3A4 substrateSubstrate0.5622
CYP450 1A2 substrateInhibitor0.6432
CYP450 2C9 inhibitorInhibitor0.6053
CYP450 2D6 inhibitorNon-inhibitor0.6199
CYP450 2C19 inhibitorInhibitor0.5688
CYP450 3A4 inhibitorInhibitor0.7229
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8896
Ames testNon AMES toxic0.8698
CarcinogenicityNon-carcinogens0.8901
BiodegradationNot ready biodegradable0.9475
Rat acute toxicity3.3966 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8218
hERG inhibition (predictor II)Inhibitor0.5555
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 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 / Tetrahydrofurans / Trialkylamines / Carboxylic acid esters / Amino acids and derivatives / Oxacyclic compounds / Monocarboxylic acids and derivatives / Dialkyl ethers
show 5 more
Substituents
Phenylpiperidine / Piperidinecarboxylic acid / Aralkylamine / Monocyclic benzene moiety / Benzenoid / Tetrahydrofuran / Amino acid or derivatives / Carboxylic acid ester / Tertiary amine / Tertiary aliphatic amine
show 16 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Drug created on July 31, 2007 07:09 / Updated on November 02, 2018 05:01