Identification
- Generic Name
- Tetrahydropyran
- DrugBank Accession Number
- DB02412
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Tetrahydropyran (DB02412)
- Weight
- Average: 86.1323
Monoisotopic: 86.073164942 - Chemical Formula
- C5H10O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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 oxanes. These are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Oxanes
- Sub Class
- Not Available
- Direct Parent
- Oxanes
- Alternative Parents
- Oxacyclic compounds / Dialkyl ethers / Hydrocarbon derivatives
- Substituents
- Aliphatic heteromonocyclic compound / Dialkyl ether / Ether / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Oxacycle / Oxane
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- saturated organic heteromonocyclic parent, oxanes (CHEBI:46941)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- V06I3ILG6B
- CAS number
- 142-68-7
- InChI Key
- DHXVGJBLRPWPCS-UHFFFAOYSA-N
- InChI
- InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2
- IUPAC Name
- oxane
- SMILES
- C1CCOCC1
References
- Synthesis Reference
Marvin M. Crutchfield, Charles J. Upton, "Tetrahydropyran and 1,4-dioxane polycarboxylate compounds, methods for making such compounds and compositions and methods employing same." U.S. Patent US4102903, issued December, 1975.
US4102903- General References
- Not Available
- External Links
- KEGG Compound
- C15345
- PubChem Compound
- 8894
- PubChem Substance
- 46506602
- ChemSpider
- 8554
- ChEBI
- 46941
- ZINC
- ZINC000001692451
- PDBe Ligand
- PYE
- Wikipedia
- Tetrahydropyran
- PDB Entries
- 1a65 / 1kya / 4ml4
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) -45 °C PhysProp boiling point (°C) 88 °C PhysProp water solubility 8.02E+004 mg/L (at 25 °C) YALKOWSKY,SH & DANNENFELSER,RM (1992) logP 0.95 HANSCH,C ET AL. (1995) - Predicted Properties
Property Value Source Water Solubility 38.1 mg/mL ALOGPS logP 1.16 ALOGPS logP 0.97 Chemaxon logS -0.35 ALOGPS pKa (Strongest Basic) -4.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 9.23 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 25.15 m3·mol-1 Chemaxon Polarizability 10.02 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9802 Blood Brain Barrier + 0.9783 Caco-2 permeable + 0.7165 P-glycoprotein substrate Non-substrate 0.6898 P-glycoprotein inhibitor I Non-inhibitor 0.9668 P-glycoprotein inhibitor II Non-inhibitor 0.9877 Renal organic cation transporter Non-inhibitor 0.7071 CYP450 2C9 substrate Non-substrate 0.8738 CYP450 2D6 substrate Non-substrate 0.8381 CYP450 3A4 substrate Non-substrate 0.7818 CYP450 1A2 substrate Non-inhibitor 0.8296 CYP450 2C9 inhibitor Non-inhibitor 0.8789 CYP450 2D6 inhibitor Non-inhibitor 0.9555 CYP450 2C19 inhibitor Non-inhibitor 0.7922 CYP450 3A4 inhibitor Non-inhibitor 0.9696 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9165 Ames test Non AMES toxic 0.8399 Carcinogenicity Non-carcinogens 0.8356 Biodegradation Not ready biodegradable 0.6139 Rat acute toxicity 1.4074 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5 hERG inhibition (predictor II) Non-inhibitor 0.9436
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available GC-MS Spectrum - EI-B GC-MS splash10-054y-9000000000-ee80206a469b752e3bd2 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:16