Identification

Generic Name
Prostaglandin B2
DrugBank Accession Number
DB02304
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 334.456
Monoisotopic: 334.214409446
Chemical Formula
C20H30O4
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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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
Adverseeffects
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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.
DrugInteraction
AceclofenacThe therapeutic efficacy of Prostaglandin B2 can be decreased when used in combination with Aceclofenac.
AcemetacinThe therapeutic efficacy of Prostaglandin B2 can be decreased when used in combination with Acemetacin.
Acetylsalicylic acidThe therapeutic efficacy of Prostaglandin B2 can be decreased when used in combination with Acetylsalicylic acid.
AlclofenacThe therapeutic efficacy of Prostaglandin B2 can be decreased when used in combination with Alclofenac.
AminophenazoneThe therapeutic efficacy of Prostaglandin B2 can be decreased when used in combination with Aminophenazone.
AntipyrineThe therapeutic efficacy of Prostaglandin B2 can be decreased when used in combination with Antipyrine.
AntrafenineThe therapeutic efficacy of Prostaglandin B2 can be decreased when used in combination with Antrafenine.
BalsalazideThe therapeutic efficacy of Prostaglandin B2 can be decreased when used in combination with Balsalazide.
BenorilateThe therapeutic efficacy of Prostaglandin B2 can be decreased when used in combination with Benorilate.
BenoxaprofenThe therapeutic efficacy of Prostaglandin B2 can be decreased when used in combination with Benoxaprofen.
Interactions
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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
KEGG Compound
C05954
PubChem Compound
5280881
PubChem Substance
46507640
ChemSpider
4444404
ChEBI
28099
ChEMBL
CHEMBL1901620
ZINC
ZINC000004521814
PDBe Ligand
E2P

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.0299 mg/mLALOGPS
logP4.07ALOGPS
logP4.18ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)4.25ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area74.6 Å2ChemAxon
Rotatable Bond Count12ChemAxon
Refractivity98.61 m3·mol-1ChemAxon
Polarizability39.32 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9706
Blood Brain Barrier+0.6327
Caco-2 permeable+0.5677
P-glycoprotein substrateSubstrate0.6265
P-glycoprotein inhibitor INon-inhibitor0.9066
P-glycoprotein inhibitor IINon-inhibitor0.9368
Renal organic cation transporterNon-inhibitor0.8904
CYP450 2C9 substrateNon-substrate0.8517
CYP450 2D6 substrateNon-substrate0.894
CYP450 3A4 substrateSubstrate0.5465
CYP450 1A2 substrateNon-inhibitor0.9098
CYP450 2C9 inhibitorNon-inhibitor0.9419
CYP450 2D6 inhibitorNon-inhibitor0.8552
CYP450 2C19 inhibitorNon-inhibitor0.8904
CYP450 3A4 inhibitorNon-inhibitor0.8899
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9385
Ames testNon AMES toxic0.9406
CarcinogenicityNon-carcinogens0.9366
BiodegradationReady biodegradable0.9153
Rat acute toxicity2.5749 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8623
hERG inhibition (predictor II)Non-inhibitor0.871
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
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

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:14