Isopentane

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

Identification

Generic Name
Isopentane
DrugBank Accession Number
DB16203
Background

Isopentane is under investigation in clinical trial NCT00752089 (Experimental Dentifrice Remineralization/fluoride Uptake in an in Situ Model).

Type
Small Molecule
Groups
Investigational
Structure
Weight
Average: 72.151
Monoisotopic: 72.093900386
Chemical Formula
C5H12
Synonyms
  • Methylbutane
External IDs
  • NSC-119476

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
ZH67814I0O
CAS number
78-78-4
InChI Key
QWTDNUCVQCZILF-UHFFFAOYSA-N
InChI
InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3
IUPAC Name
2-methylbutane
SMILES
CCC(C)C

References

General References
Not Available
ChemSpider
6308
RxNav
1368703
ChEBI
30362
ChEMBL
CHEMBL1797287
ZINC
ZINC000001709041
Wikipedia
Isopentane

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentDental Erosion1

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 Solubility0.173 mg/mLALOGPS
logP3.12ALOGPS
logP2.53Chemaxon
logS-2.6ALOGPS
Physiological Charge0Chemaxon
Hydrogen Acceptor Count0Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area0 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity24.75 m3·mol-1Chemaxon
Polarizability10.09 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
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/MSsplash10-00di-9000000000-495ca43020c6a97fe842
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-3af6ad9a9d3cf6c1c233
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-2aef6f62d46666bb3527
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ab9-9000000000-ed15ea4589502ded8d63
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-43068bd22d4f2341ae9c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-dc1f3be89dbb8a665a65
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]-124.50568
predicted
DeepCCS 1.0 (2019)
[M+H]+126.40159
predicted
DeepCCS 1.0 (2019)
[M+Na]+134.67316
predicted
DeepCCS 1.0 (2019)

Drug created at December 15, 2020 18:15 / Updated at December 20, 2020 03:39