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Identification
Name5-Hydroxy-2-(Hydroxymethyl)-4h-Pyran-4-One
Accession NumberDB01759  (EXPT01978)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number501-30-4
WeightAverage: 142.1094
Monoisotopic: 142.02660868
Chemical FormulaC6H6O4
InChI KeyBEJNERDRQOWKJM-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O4/c7-2-4-1-5(8)6(9)3-10-4/h1,3,7,9H,2H2
IUPAC Name
5-hydroxy-2-(hydroxymethyl)-4H-pyran-4-one
SMILES
OCC1=CC(=O)C(O)=CO1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassPyrans
SubclassPyranones and Derivatives
Direct parentPyranones and Derivatives
Alternative parentsPrimary Alcohols; Polyamines
Substituentspolyamine; primary alcohol; alcohol
Classification descriptionThis compound belongs to the pyranones and derivatives. These are compounds containing a pyran ring which bears a ketone.
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 + 0.9242
Blood Brain Barrier + 0.7522
Caco-2 permeable - 0.5329
P-glycoprotein substrate Non-substrate 0.6369
P-glycoprotein inhibitor I Non-inhibitor 0.8713
P-glycoprotein inhibitor II Non-inhibitor 0.8222
Renal organic cation transporter Non-inhibitor 0.8661
CYP450 2C9 substrate Non-substrate 0.8316
CYP450 2D6 substrate Non-substrate 0.8744
CYP450 3A4 substrate Non-substrate 0.7193
CYP450 1A2 substrate Non-inhibitor 0.9046
CYP450 2C9 substrate Non-inhibitor 0.907
CYP450 2D6 substrate Non-inhibitor 0.9557
CYP450 2C19 substrate Non-inhibitor 0.9025
CYP450 3A4 substrate Non-inhibitor 0.909
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7747
Ames test AMES toxic 0.9016
Carcinogenicity Non-carcinogens 0.9206
Biodegradation Ready biodegradable 0.8904
Rat acute toxicity 2.0673 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9443
hERG inhibition (predictor II) Non-inhibitor 0.9539
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point153.5 °CPhysProp
logP-0.64KONTOGHIORGHES,GJ (1988)
Predicted Properties
PropertyValueSource
water solubility9.23e+01 g/lALOGPS
logP-1ALOGPS
logP-0.5ChemAxon
logS-0.19ALOGPS
pKa (strongest acidic)9.3ChemAxon
pKa (strongest basic)-3.1ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count2ChemAxon
polar surface area66.76ChemAxon
rotatable bond count1ChemAxon
refractivity35.27ChemAxon
polarizability12.63ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraGC-MS
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC14516
PubChem Compound3840
PubChem Substance46506760
ChemSpider3708
BindingDB50031467
ChEBI34805
ChEMBL
HETKOJ
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 17:15