Furethidine
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Identification
- Generic Name
- Furethidine
- DrugBank Accession Number
- DB01464
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental, Illicit
- Structure
- Weight
- Average: 361.4751
Monoisotopic: 361.225308485 - Chemical Formula
- C21H31NO4
- Synonyms
- Furethidine
Pharmacology
- Indication
Not Available
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 / Tetrahydrofurans / Trialkylamines / Carboxylic acid esters / Amino acids and derivatives / Oxacyclic compounds / Monocarboxylic acids and derivatives / Dialkyl ethers show 5 more
- Substituents
- Amine / Amino acid or derivatives / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Dialkyl ether show 16 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 6U9XA4JOD4
- CAS number
- 2385-81-1
- 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-yl)methoxy]ethyl}-4-phenylpiperidine-4-carboxylate
- SMILES
- CCOC(=O)C1(CCN(CCOCC2CCCO2)CC1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 61306
- PubChem Substance
- 46506907
- ChemSpider
- 55245
- ChEMBL
- CHEMBL2105078
- Wikipedia
- Furethidine
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 28 °C PhysProp boiling point (°C) 210 °C at 5.00E-01 mm Hg PhysProp pKa 7.48 MERCK INDEX (1996) - Predicted Properties
Property Value Source Water Solubility 0.0485 mg/mL ALOGPS logP 2.86 ALOGPS logP 2.83 Chemaxon logS -3.9 ALOGPS pKa (Strongest Basic) 7.98 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 48 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 101.78 m3·mol-1 Chemaxon Polarizability 41.23 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9945 Blood Brain Barrier + 0.9598 Caco-2 permeable + 0.5171 P-glycoprotein substrate Substrate 0.7343 P-glycoprotein inhibitor I Inhibitor 0.7594 P-glycoprotein inhibitor II Non-inhibitor 0.5298 Renal organic cation transporter Inhibitor 0.525 CYP450 2C9 substrate Non-substrate 0.863 CYP450 2D6 substrate Non-substrate 0.7596 CYP450 3A4 substrate Substrate 0.5622 CYP450 1A2 substrate Inhibitor 0.6432 CYP450 2C9 inhibitor Inhibitor 0.6053 CYP450 2D6 inhibitor Non-inhibitor 0.6199 CYP450 2C19 inhibitor Inhibitor 0.5688 CYP450 3A4 inhibitor Inhibitor 0.7229 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8896 Ames test Non AMES toxic 0.8698 Carcinogenicity Non-carcinogens 0.8901 Biodegradation Not ready biodegradable 0.9475 Rat acute toxicity 3.3966 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8218 hERG inhibition (predictor II) Inhibitor 0.5555
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0009000000-26bf64c1882f2b68d0fa Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03ea-1069000000-0b53cf8bba4e0e493328 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01p6-1298000000-ed2ff6f37da04025dc20 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03e9-2079000000-7365ee4d9c5f028fba2c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0gw0-4967000000-aa94c9f1b3a1324b37a0 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-9684000000-20f3e1617cb31be44870 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 186.8673 predictedDeepCCS 1.0 (2019) [M+H]+ 189.34613 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.26015 predictedDeepCCS 1.0 (2019)
Drug created at July 31, 2007 13:09 / Updated at February 21, 2021 18:51