NAV

Piroctone

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Piroctone
DrugBank Accession Number
DB15946
Background

Piroctone olamine is used in combination with other substances as a part of shampoo effectively reduced the amount of dandruff and, at the same time, provided hair conditioning advantages. Recently was shown, that piroctone olamine could induce apoptosis and possessed a significant in vivo effect against myeloma.1

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 237.343
Monoisotopic: 237.172878985
Chemical Formula
C14H23NO2
Synonyms
  • Piroctona
  • Piroctone
  • Piroctonol
  • Piroctonum
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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.
Not Available
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
Piroctone olamineA4V5C6R9FB68890-66-4BTSZTGGZJQFALU-UHFFFAOYSA-N

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
R49EFA73Q7
CAS number
50650-76-5
InChI Key
OIQJEQLSYJSNDS-UHFFFAOYSA-N
InChI
InChI=1S/C14H23NO2/c1-10-6-12(15(17)13(16)8-10)7-11(2)9-14(3,4)5/h6,8,11,17H,7,9H2,1-5H3
IUPAC Name
1-hydroxy-4-methyl-6-(2,4,4-trimethylpentyl)-1,2-dihydropyridin-2-one
SMILES
CC(CC1=CC(C)=CC(=O)N1O)CC(C)(C)C

References

General References
  1. PIROCTONE: Inxight Drugs [Link]
ChemSpider
45575
RxNav
2058907
ChEBI
59009
ChEMBL
CHEMBL1473700

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.351 mg/mLALOGPS
logP3.77ALOGPS
logP3.19Chemaxon
logS-2.8ALOGPS
pKa (Strongest Acidic)6.87Chemaxon
pKa (Strongest Basic)-6.4Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area40.54 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity71.81 m3·mol-1Chemaxon
Polarizability27.69 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-5db3df249add4b858c88
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9530000000-916a4f68a3277eba14a9
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-8920000000-260ccf59c805327457a3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-05tr-1690000000-cbbd6afb8b5a631ea1dc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0629-6910000000-b56d07f5fca8123a4652
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-8910000000-c6a18ef124191e505edb
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-158.28015
predicted
DeepCCS 1.0 (2019)
[M+H]+160.6757
predicted
DeepCCS 1.0 (2019)
[M+Na]+166.70082
predicted
DeepCCS 1.0 (2019)

Drug created at November 26, 2020 14:29 / Updated at May 22, 2021 06:08