NAV

Niceritrol

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

Identification

Generic Name
Niceritrol
DrugBank Accession Number
DB13441
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 556.531
Monoisotopic: 556.159413749
Chemical Formula
C29H24N4O8
Synonyms
  • Niceritrol
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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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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

ATC Codes
C10AD01 — Niceritrol
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Tetracarboxylic acids and derivatives
Direct Parent
Tetracarboxylic acids and derivatives
Alternative Parents
Pyridinecarboxylic acids / Heteroaromatic compounds / Carboxylic acid esters / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aromatic heteromonocyclic compound / Azacycle / Carboxylic acid ester / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organoheterocyclic compound / Organonitrogen compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
F54EHJ34MV
CAS number
5868-05-3
InChI Key
KUEUWHJGRZKESU-UHFFFAOYSA-N
InChI
InChI=1S/C29H24N4O8/c34-25(21-5-1-9-30-13-21)38-17-29(18-39-26(35)22-6-2-10-31-14-22,19-40-27(36)23-7-3-11-32-15-23)20-41-28(37)24-8-4-12-33-16-24/h1-16H,17-20H2
IUPAC Name
3-(pyridine-3-carbonyloxy)-2,2-bis[(pyridine-3-carbonyloxy)methyl]propyl pyridine-3-carboxylate
SMILES
O=C(OCC(COC(=O)C1=CN=CC=C1)(COC(=O)C1=CN=CC=C1)COC(=O)C1=CN=CC=C1)C1=CN=CC=C1

References

General References
Not Available
ChemSpider
4321
ChEBI
31903
ChEMBL
CHEMBL1697762
ZINC
ZINC000003831199
Wikipedia
Niceritrol

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
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 Solubility0.0115 mg/mLALOGPS
logP1.88ALOGPS
logP2.37Chemaxon
logS-4.7ALOGPS
pKa (Strongest Basic)3.84Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area156.76 Å2Chemaxon
Rotatable Bond Count16Chemaxon
Refractivity142.39 m3·mol-1Chemaxon
Polarizability55.54 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
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/MSsplash10-0a4i-0900120000-7f8b8da0977b63f44f33
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-2931100000-8a44dd8c8ab058f21b87
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-3e8a7ee360ab13b1e299
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-9017000000-ebf50b04164297db4e9c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-2900000000-27e7fb50f235da109684
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9010000000-fed559c6ed9a9771e0c1
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-237.1656288
predicted
DarkChem Lite v0.1.0
[M-H]-218.16411
predicted
DeepCCS 1.0 (2019)
[M+H]+237.3798288
predicted
DarkChem Lite v0.1.0
[M+H]+220.55966
predicted
DeepCCS 1.0 (2019)
[M+Na]+237.1271288
predicted
DarkChem Lite v0.1.0
[M+Na]+226.47218
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:42 / Updated at February 21, 2021 18:54