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Ibuprofen piconol

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

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Identification

Generic Name
Ibuprofen piconol
DrugBank Accession Number
DB16887
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 297.398
Monoisotopic: 297.172878985
Chemical Formula
C19H23NO2
Synonyms
  • Ibuprofen piconol
External IDs
  • BE-100
  • U-75630
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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
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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
B0F91K5U4N
CAS number
64622-45-3
InChI Key
ACEWLPOYLGNNHV-UHFFFAOYSA-N
InChI
InChI=1S/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3
IUPAC Name
(pyridin-2-yl)methyl 2-[4-(2-methylpropyl)phenyl]propanoate
SMILES
CC(C)CC1=CC=C(C=C1)C(C)C(=O)OCC1=NC=CC=C1

References

General References
Not Available
Human Metabolome Database
HMDB0253335
ChemSpider
3545
ChEBI
31685
ChEMBL
CHEMBL2106254

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
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00361 mg/mLALOGPS
logP4.68ALOGPS
logP4.58Chemaxon
logS-4.9ALOGPS
pKa (Strongest Basic)3.78Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area39.19 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity87.43 m3·mol-1Chemaxon
Polarizability34.35 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-cac712a670177faee9f7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6t-0090000000-437b37302d78bbddb0fd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-4910000000-dd5f127fea4cace70735
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001j-1900000000-f20aaaa90dfc17fd8391
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-066r-0900000000-1eaa3f39744cf40f1d91
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05mo-4900000000-3c585e95065138602657
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]-172.94221
predicted
DeepCCS 1.0 (2019)
[M+H]+175.30022
predicted
DeepCCS 1.0 (2019)
[M+Na]+181.39336
predicted
DeepCCS 1.0 (2019)

Drug created at July 28, 2022 20:16 / Updated at December 01, 2022 11:32