Isopentane
Star0
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
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- ChemSpider
- 6308
- 1368703
- ChEBI
- 30362
- ChEMBL
- CHEMBL1797287
- ZINC
- ZINC000001709041
- Wikipedia
- Isopentane
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Dental Erosion 1
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
Property Value Source Water Solubility 0.173 mg/mL ALOGPS logP 3.12 ALOGPS logP 2.53 Chemaxon logS -2.6 ALOGPS Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 0 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 0 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 24.75 m3·mol-1 Chemaxon Polarizability 10.09 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-9000000000-495ca43020c6a97fe842 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-9000000000-3af6ad9a9d3cf6c1c233 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-9000000000-2aef6f62d46666bb3527 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0ab9-9000000000-ed15ea4589502ded8d63 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-052f-9000000000-43068bd22d4f2341ae9c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-9000000000-dc1f3be89dbb8a665a65 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 124.50568 predictedDeepCCS 1.0 (2019) [M+H]+ 126.40159 predictedDeepCCS 1.0 (2019) [M+Na]+ 134.67316 predictedDeepCCS 1.0 (2019)
Drug created at December 15, 2020 18:15 / Updated at December 20, 2020 03:39