NAV

Pentaerithrityl

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

Identification

Generic Name
Pentaerithrityl
DrugBank Accession Number
DB13526
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 136.147
Monoisotopic: 136.073558866
Chemical Formula
C5H12O4
Synonyms
  • Pentaerythritol
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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.
DrugInteraction
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interactions in your software
AcetazolamideThe risk or severity of dehydration can be increased when Acetazolamide is combined with Pentaerithrityl.
AclidiniumThe therapeutic efficacy of Pentaerithrityl can be decreased when used in combination with Aclidinium.
AlfentanilThe therapeutic efficacy of Pentaerithrityl can be decreased when used in combination with Alfentanil.
AlloinThe risk or severity of adverse effects can be increased when Pentaerithrityl is combined with Alloin.
AlmasilateThe therapeutic efficacy of Pentaerithrityl can be decreased when used in combination with Almasilate.
Food Interactions
Not Available

Categories

ATC Codes
A06AD14 — Pentaerithrityl
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as primary alcohols. These are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Alcohols and polyols
Direct Parent
Primary alcohols
Alternative Parents
Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Hydrocarbon derivative / Primary alcohol
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
SU420W1S6N
CAS number
115-77-5
InChI Key
WXZMFSXDPGVJKK-UHFFFAOYSA-N
InChI
InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2
IUPAC Name
2,2-bis(hydroxymethyl)propane-1,3-diol
SMILES
OCC(CO)(CO)CO

References

General References
Not Available
Human Metabolome Database
HMDB0062269
ChemSpider
7984
RxNav
33055
ChEBI
134760
ChEMBL
CHEMBL3186112
ZINC
ZINC000000391843
PDBe Ligand
3SY
Wikipedia
Pentaerythritol_tetranitrate
PDB Entries
4rmf / 6e8y / 6pyp

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 Solubility479.0 mg/mLALOGPS
logP-1.9ALOGPS
logP-2.7Chemaxon
logS0.55ALOGPS
pKa (Strongest Acidic)14.3Chemaxon
pKa (Strongest Basic)-2.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area80.92 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity31.73 m3·mol-1Chemaxon
Polarizability13.53 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-05nr-4900000000-d10d87ec550ae3d427da
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0frl-9800000000-c8681b015d9314ba0c61
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0550-9300000000-f322ab8f8486347d15cb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-9000000000-606f7dee75cec051d795
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-9000000000-2d74ef44b66902e025e4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-fb7a3dc11757fa8a9b7a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-9000000000-66884122dee2d07d7244
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]-125.1359537
predicted
DarkChem Lite v0.1.0
[M-H]-125.1335537
predicted
DarkChem Lite v0.1.0
[M-H]-125.2409537
predicted
DarkChem Lite v0.1.0
[M-H]-125.1614537
predicted
DarkChem Lite v0.1.0
[M-H]-132.7293
predicted
DeepCCS 1.0 (2019)
[M+H]+125.8417537
predicted
DarkChem Lite v0.1.0
[M+H]+127.8775537
predicted
DarkChem Lite v0.1.0
[M+H]+126.4398537
predicted
DarkChem Lite v0.1.0
[M+H]+125.9183537
predicted
DarkChem Lite v0.1.0
[M+H]+134.89336
predicted
DeepCCS 1.0 (2019)
[M+Na]+125.0727537
predicted
DarkChem Lite v0.1.0
[M+Na]+125.0535537
predicted
DarkChem Lite v0.1.0
[M+Na]+125.0154537
predicted
DarkChem Lite v0.1.0
[M+Na]+125.0691537
predicted
DarkChem Lite v0.1.0
[M+Na]+143.71156
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:43 / Updated at June 12, 2020 16:53