This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Bergapten
- DrugBank Accession Number
- DB12216
- Background
Bergapten is under investigation in clinical trial NCT00533195 (Comparison of UVA1 Phototherapy Versus Photochemotherapy for Patients With Severe Generalized Atopic Dermatitis).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
Structure for Bergapten (DB12216)
- Weight
- Average: 216.192
Monoisotopic: 216.042258738 - Chemical Formula
- C12H8O4
- Synonyms
- 5 methoxypsoralen
- 5-methoxypsoralen
- External IDs
- NSC-95437
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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. View sample adverse effects data in our new Data Library!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.
Drug Interaction Integrate drug-drug
interactions in your softwareAcetohexamide The therapeutic efficacy of Acetohexamide can be increased when used in combination with Bergapten. Chlorpropamide The therapeutic efficacy of Chlorpropamide can be increased when used in combination with Bergapten. Dexmethylphenidate The serum concentration of the active metabolites of Bergapten can be increased when Bergapten is used in combination with Dexmethylphenidate. Diazoxide The serum concentration of Bergapten can be increased when it is combined with Diazoxide. Doxycycline The therapeutic efficacy of Bergapten can be increased when used in combination with Doxycycline. - Food Interactions
- Not Available
Categories
- ATC Codes
- D05BA03 — Bergapten
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as 5-methoxypsoralens. These are psoralens containing a methoxy group attached at the C5 position of the psoralen group.
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Coumarins and derivatives
- Sub Class
- Furanocoumarins
- Direct Parent
- 5-methoxypsoralens
- Alternative Parents
- 1-benzopyrans / Benzofurans / Anisoles / Pyranones and derivatives / Alkyl aryl ethers / Heteroaromatic compounds / Furans / Lactones / Oxacyclic compounds / Organic oxides show 1 more
- Substituents
- 1-benzopyran / 5-methoxypsoralen / Alkyl aryl ether / Anisole / Aromatic heteropolycyclic compound / Benzenoid / Benzofuran / Benzopyran / Ether / Furan show 10 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- organic heterotricyclic compound, psoralens, 5-methoxyfurocoumarin (CHEBI:18293) / Furanocoumarins (C01557) / a coumarin (5-METHOXYFURANOCOUMARIN)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 4FVK84C92X
- CAS number
- 484-20-8
- InChI Key
- BGEBZHIAGXMEMV-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
- IUPAC Name
- 4-methoxy-7H-furo[3,2-g]chromen-7-one
- SMILES
- COC1=C2C=CC(=O)OC2=CC2=C1C=CO2
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0030637
- KEGG Compound
- C01557
- PubChem Compound
- 2355
- PubChem Substance
- 347828496
- ChemSpider
- 2265
- BindingDB
- 50067880
- 15842
- ChEBI
- 18293
- ChEMBL
- CHEMBL24171
- ZINC
- ZINC000000057731
- Wikipedia
- Bergapten
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data3 Completed Treatment Atopic Dermatitis 1 somestatus stop reason just information to hide
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 0.148 mg/mL ALOGPS logP 2.12 ALOGPS logP 1.78 Chemaxon logS -3.2 ALOGPS pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 48.67 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 56.85 m3·mol-1 Chemaxon Polarizability 20.87 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 149.1138756 predictedDarkChem Lite v0.1.0 [M-H]- 141.7330633 predictedDarkChem Lite v0.1.0 [M-H]- 149.0064756 predictedDarkChem Lite v0.1.0 [M-H]- 149.0398756 predictedDarkChem Lite v0.1.0 [M-H]- 143.31148 predictedDeepCCS 1.0 (2019) [M+H]+ 149.7389756 predictedDarkChem Lite v0.1.0 [M+H]+ 149.5531756 predictedDarkChem Lite v0.1.0 [M+H]+ 149.8682756 predictedDarkChem Lite v0.1.0 [M+H]+ 149.9913756 predictedDarkChem Lite v0.1.0 [M+H]+ 145.70705 predictedDeepCCS 1.0 (2019) [M+Na]+ 149.8197756 predictedDarkChem Lite v0.1.0 [M+Na]+ 164.4968324 predictedDarkChem Lite v0.1.0 [M+Na]+ 149.3147756 predictedDarkChem Lite v0.1.0 [M+Na]+ 149.4752756 predictedDarkChem Lite v0.1.0 [M+Na]+ 151.67436 predictedDeepCCS 1.0 (2019)
Drug created at October 20, 2016 21:38 / Updated at June 12, 2020 16:53