Welcome to DrugBank 4.0! If you prefer, you can still go back to version 3.0.
Identification
NameTetrahydropyran
Accession NumberDB02412  (EXPT02719)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number142-68-7
WeightAverage: 86.1323
Monoisotopic: 86.073164942
Chemical FormulaC5H10O
InChI KeyInChIKey=DHXVGJBLRPWPCS-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2
IUPAC Name
oxane
SMILES
C1CCOCC1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassOxanes
SubclassNot Available
Direct parentOxanes
Alternative parentsPolyamines; Ethers
Substituentspolyamine; ether
Classification descriptionThis compound belongs to the 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.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 substrate Non-inhibitor 0.8789
CYP450 2D6 substrate Non-inhibitor 0.9555
CYP450 2C19 substrate Non-inhibitor 0.7922
CYP450 3A4 substrate 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
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point-45 °CPhysProp
boiling point88 °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 solubility3.81e+01 g/lALOGPS
logP1.16ALOGPS
logP0.97ChemAxon
logS-0.35ALOGPS
pKa (strongest basic)-4.1ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count1ChemAxon
hydrogen donor count0ChemAxon
polar surface area9.23ChemAxon
rotatable bond count0ChemAxon
refractivity25.15ChemAxon
polarizability10.02ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot 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 ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC15345
PubChem Compound8894
PubChem Substance46506602
ChemSpider8554
HETPYE
WikipediaTetrahydropyran
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:18