Kojic acid

Identification

Name
Kojic acid
Accession Number
DB01759  (EXPT01978)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • 5-hydroxy-2-(hydroxymethyl)-4-pyrone
  • 5-hydroxy-2-(hydroxymethyl)-4H-pyran-4-one
Categories
Not Available
UNII
6K23F1TT52
CAS number
501-30-4
Weight
Average: 142.1094
Monoisotopic: 142.02660868
Chemical Formula
C6H6O4
InChI Key
BEJNERDRQOWKJM-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

Pharmacology

Indication
Not Available
Structured Indications
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

General References
Not Available
External Links
Human Metabolome Database
HMDB32923
KEGG Compound
C14516
PubChem Compound
3840
PubChem Substance
46506760
ChemSpider
3708
BindingDB
50031467
ChEBI
43572
ChEMBL
CHEMBL287556
HET
KOJ
PDB Entries
1gqh / 3nq1 / 5i38 / 5m8m / 5m8q

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)153.5 °CPhysProp
logP-0.64KONTOGHIORGHES,GJ (1988)
Predicted Properties
PropertyValueSource
Water Solubility92.3 mg/mLALOGPS
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 Area66.76 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.27 m3·mol-1ChemAxon
Polarizability12.63 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9242
Blood Brain Barrier+0.7522
Caco-2 permeable-0.5329
P-glycoprotein substrateNon-substrate0.6369
P-glycoprotein inhibitor INon-inhibitor0.8713
P-glycoprotein inhibitor IINon-inhibitor0.8222
Renal organic cation transporterNon-inhibitor0.8661
CYP450 2C9 substrateNon-substrate0.8316
CYP450 2D6 substrateNon-substrate0.8744
CYP450 3A4 substrateNon-substrate0.7193
CYP450 1A2 substrateNon-inhibitor0.9046
CYP450 2C9 inhibitorNon-inhibitor0.907
CYP450 2D6 inhibitorNon-inhibitor0.9557
CYP450 2C19 inhibitorNon-inhibitor0.9025
CYP450 3A4 inhibitorNon-inhibitor0.909
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7747
Ames testAMES toxic0.9016
CarcinogenicityNon-carcinogens0.9206
BiodegradationReady biodegradable0.8904
Rat acute toxicity2.0673 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9443
hERG inhibition (predictor II)Non-inhibitor0.9539
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
GC-MS Spectrum - GC-MS (2 TMS)GC-MSsplash10-00di-3950000000-d1e6f5b2e47ac5626c5f
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - EI-BGC-MSsplash10-05p6-9300000000-704def65872ec878b268
GC-MS Spectrum - EI-BGC-MSsplash10-00ko-9500000000-8c8ed21581e5ce62d657
GC-MS Spectrum - EI-BGC-MSsplash10-00dj-0972200000-d2e1134bffb7759fab36
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-00dj-1940000000-7a8f18adc19d5275d098
GC-MS Spectrum - GC-MSGC-MSsplash10-00di-3950000000-d1e6f5b2e47ac5626c5f
Mass Spectrum (Electron Ionization)MSsplash10-00kf-9400000000-15508d600420b309e528
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
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-0006-0900000000-7497f496112e599fe169
MS/MS Spectrum - Linear Ion Trap , negativeLC-MS/MSsplash10-001i-9200000000-79391fb0052779fa15a9

Taxonomy

Description
This compound belongs to the class of organic compounds known as pyranones and derivatives. These are compounds containing a pyran ring which bears a ketone.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyrans
Sub Class
Pyranones and derivatives
Direct Parent
Pyranones and derivatives
Alternative Parents
Heteroaromatic compounds / Cyclic ketones / Oxacyclic compounds / Primary alcohols / Organic oxides / Hydrocarbon derivatives / Aromatic alcohols
Substituents
Pyranone / Heteroaromatic compound / Cyclic ketone / Oxacycle / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Aromatic alcohol / Primary alcohol / Organooxygen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
primary alcohol, pyranone, enol (CHEBI:43572)

Drug created on June 13, 2005 07:24 / Updated on November 09, 2017 03:04