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Identification
NameTetrahydropyran
Accession NumberDB02412  (EXPT02719)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS number142-68-7
WeightAverage: 86.1323
Monoisotopic: 86.073164942
Chemical FormulaC5H10O
InChI KeyDHXVGJBLRPWPCS-UHFFFAOYSA-N
InChI
InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2
IUPAC Name
oxane
SMILES
C1CCOCC1
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassOxanes
Sub ClassNot Available
Direct ParentOxanes
Alternative Parents
Substituents
  • Oxane
  • Oxacycle
  • Ether
  • Dialkyl ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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
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 substrateNon-inhibitor0.8789
CYP450 2D6 substrateNon-inhibitor0.9555
CYP450 2C19 substrateNon-inhibitor0.7922
CYP450 3A4 substrateNon-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
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 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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
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
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
Comments
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:18