Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Prostaglandin B2
- DrugBank Accession Number
- DB02304
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Prostaglandin B2 (DB02304)
- Weight
- Average: 334.456
Monoisotopic: 334.214409446 - Chemical Formula
- C20H30O4
- Synonyms
- Not Available
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 softwareAceclofenac The therapeutic efficacy of Prostaglandin B2 can be decreased when used in combination with Aceclofenac. Acemetacin The therapeutic efficacy of Prostaglandin B2 can be decreased when used in combination with Acemetacin. Acetylsalicylic acid The therapeutic efficacy of Prostaglandin B2 can be decreased when used in combination with Acetylsalicylic acid. Alclofenac The therapeutic efficacy of Prostaglandin B2 can be decreased when used in combination with Alclofenac. Aminophenazone The therapeutic efficacy of Prostaglandin B2 can be decreased when used in combination with Aminophenazone. - Food Interactions
- Not Available
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Eicosanoids
- Direct Parent
- Prostaglandins and related compounds
- Alternative Parents
- Long-chain fatty acids / Hydroxy fatty acids / Unsaturated fatty acids / Secondary alcohols / Cyclic ketones / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic homomonocyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Cyclic ketone / Fatty acid / Hydrocarbon derivative / Hydroxy fatty acid / Ketone
- Molecular Framework
- Aliphatic homomonocyclic compounds
- External Descriptors
- prostaglandins B (CHEBI:28099) / Prostaglandins (C05954) / Prostaglandins (LMFA03010018)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- BIU61O9T9T
- CAS number
- 13367-85-6
- InChI Key
- PRFXRIUZNKLRHM-HKVRTXJWSA-N
- InChI
- InChI=1S/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m0/s1
- IUPAC Name
- (5Z)-7-{2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopent-1-en-1-yl}hept-5-enoic acid
- SMILES
- CCCCC[C@H](O)\C=C\C1=C(C\C=C/CCCC(O)=O)C(=O)CC1
References
- General References
- Not Available
- External Links
- KEGG Compound
- C05954
- PubChem Compound
- 5280881
- PubChem Substance
- 46507640
- ChemSpider
- 4444404
- ChEBI
- 28099
- ChEMBL
- CHEMBL1901620
- ZINC
- ZINC000004521814
- PDBe Ligand
- E2P
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0299 mg/mL ALOGPS logP 4.07 ALOGPS logP 4.18 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 4.25 Chemaxon pKa (Strongest Basic) -1.6 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 74.6 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 98.61 m3·mol-1 Chemaxon Polarizability 39.32 Å3 Chemaxon Number of Rings 1 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
Property Value Probability Human Intestinal Absorption + 0.9706 Blood Brain Barrier + 0.6327 Caco-2 permeable + 0.5677 P-glycoprotein substrate Substrate 0.6265 P-glycoprotein inhibitor I Non-inhibitor 0.9066 P-glycoprotein inhibitor II Non-inhibitor 0.9368 Renal organic cation transporter Non-inhibitor 0.8904 CYP450 2C9 substrate Non-substrate 0.8517 CYP450 2D6 substrate Non-substrate 0.894 CYP450 3A4 substrate Substrate 0.5465 CYP450 1A2 substrate Non-inhibitor 0.9098 CYP450 2C9 inhibitor Non-inhibitor 0.9419 CYP450 2D6 inhibitor Non-inhibitor 0.8552 CYP450 2C19 inhibitor Non-inhibitor 0.8904 CYP450 3A4 inhibitor Non-inhibitor 0.8899 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9385 Ames test Non AMES toxic 0.9406 Carcinogenicity Non-carcinogens 0.9366 Biodegradation Ready biodegradable 0.9153 Rat acute toxicity 2.5749 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8623 hERG inhibition (predictor II) Non-inhibitor 0.871
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0093000000-bfc0fc650d3df5a599d7 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0159-0149000000-f92a8a22236982604c98 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-2190000000-bdd27702e1af1803ad90 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00rt-0192000000-f0df4da1eca557a08d9a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00n0-5690000000-01dc2f64c24e96c63631 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-053e-4691000000-784f5db0c4bc6e65f9c4 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 213.1259405 predictedDarkChem Lite v0.1.0 [M-H]- 193.88481 predictedDeepCCS 1.0 (2019) [M+H]+ 212.4369405 predictedDarkChem Lite v0.1.0 [M+H]+ 196.53407 predictedDeepCCS 1.0 (2019) [M+Na]+ 211.4129405 predictedDarkChem Lite v0.1.0 [M+Na]+ 203.69525 predictedDeepCCS 1.0 (2019)
Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:14