Tetrahydropyran

Identification

Generic Name
Tetrahydropyran
DrugBank Accession Number
DB02412
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 86.1323
Monoisotopic: 86.073164942
Chemical Formula
C5H10O
Synonyms
Not Available

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
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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
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

Clinical Trials
PhaseStatusPurposeConditionsCount

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)-45 °CPhysProp
boiling point (°C)88 °CPhysProp
water solubility8.02E+004 mg/L (at 25 °C)YALKOWSKY,SH & DANNENFELSER,RM (1992)
logP0.95HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
Water Solubility38.1 mg/mLALOGPS
logP1.16ALOGPS
logP0.97Chemaxon
logS-0.35ALOGPS
pKa (Strongest Basic)-4.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area9.23 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity25.15 m3·mol-1Chemaxon
Polarizability10.02 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9802
Blood Brain Barrier+0.9783
Caco-2 permeable+0.7165
P-glycoprotein substrateNon-substrate0.6898
P-glycoprotein inhibitor INon-inhibitor0.9668
P-glycoprotein inhibitor IINon-inhibitor0.9877
Renal organic cation transporterNon-inhibitor0.7071
CYP450 2C9 substrateNon-substrate0.8738
CYP450 2D6 substrateNon-substrate0.8381
CYP450 3A4 substrateNon-substrate0.7818
CYP450 1A2 substrateNon-inhibitor0.8296
CYP450 2C9 inhibitorNon-inhibitor0.8789
CYP450 2D6 inhibitorNon-inhibitor0.9555
CYP450 2C19 inhibitorNon-inhibitor0.7922
CYP450 3A4 inhibitorNon-inhibitor0.9696
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9165
Ames testNon AMES toxic0.8399
CarcinogenicityNon-carcinogens0.8356
BiodegradationNot ready biodegradable0.6139
Rat acute toxicity1.4074 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5
hERG inhibition (predictor II)Non-inhibitor0.9436
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-MSsplash10-052f-9000000000-b83e834a9a192f4accab
GC-MS Spectrum - EI-BGC-MSsplash10-054y-9000000000-ee80206a469b752e3bd2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-066u-9000000000-4c36143f69000a52232e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-9000000000-e370af089e685554051d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-8b7350c22e9295e761c4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-9000000000-548ce45042a7440468e9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ku-9000000000-cd125de41fa1830754aa
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05mo-9000000000-5dd2a4d6a6a8d4cb26d9
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-107.2037857
predicted
DarkChem Lite v0.1.0
[M-H]-123.96274
predicted
DeepCCS 1.0 (2019)
[M+H]+107.7740857
predicted
DarkChem Lite v0.1.0
[M+H]+126.08881
predicted
DeepCCS 1.0 (2019)
[M+Na]+107.4460857
predicted
DarkChem Lite v0.1.0
[M+Na]+134.42879
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:16