This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Patulin
- DrugBank Accession Number
- DB15586
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Patulin (DB15586)
- Weight
- Average: 154.1201
Monoisotopic: 154.02660868 - Chemical Formula
- C7H6O4
- Synonyms
- Clavacin
- Clavatin
- Claviformin
- Expansine
- Mycoin C3
- Patulin
- Patuline
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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
- Adverse Effects
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 95X2BV4W8R
- CAS number
- 149-29-1
- InChI Key
- ZRWPUFFVAOMMNM-UHFFFAOYSA-N
- InChI
- InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2
- IUPAC Name
- 4-hydroxy-2H,4H,6H-furo[3,2-c]pyran-2-one
- SMILES
- OC1OCC=C2OC(=O)C=C12
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0034299
- KEGG Compound
- C16748
- ChemSpider
- 4534
- BindingDB
- 50158841
- ChEBI
- 74926
- ChEMBL
- CHEMBL294018
- Wikipedia
- Patulin
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 4 Unknown Status Treatment Helicobacter Pylori Infection 1
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 163.0 mg/mL ALOGPS logP -0.27 ALOGPS logP -0.38 ChemAxon logS 0.02 ALOGPS pKa (Strongest Acidic) 11.65 ChemAxon pKa (Strongest Basic) -4.3 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 55.76 Å2 ChemAxon Rotatable Bond Count 0 ChemAxon Refractivity 37.03 m3·mol-1 ChemAxon Polarizability 13.77 Å3 ChemAxon Number of Rings 2 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter No ChemAxon Veber's Rule No ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Drug created at December 10, 2019 18:57 / Updated at June 12, 2020 16:53