Tetrahydropyran

Identification

Name
Tetrahydropyran
Accession Number
DB02412  (EXPT02719)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
V06I3ILG6B
CAS number
142-68-7
Weight
Average: 86.1323
Monoisotopic: 86.073164942
Chemical Formula
C5H10O
InChI Key
DHXVGJBLRPWPCS-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2
IUPAC Name
oxane
SMILES
C1CCOCC1

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

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
HET
PYE
Wikipedia
Tetrahydropyran
PDB Entries
1a65 / 1kya / 4ml4

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)-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-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-054y-9000000000-ee80206a469b752e3bd2
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 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
Oxane / Oxacycle / Ether / Dialkyl ether / Organic oxygen compound / Hydrocarbon derivative / Organooxygen compound / Aliphatic heteromonocyclic compound
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
saturated organic heteromonocyclic parent, oxanes (CHEBI:46941)

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:17