NAV

Methylpentynol

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

Identification

Generic Name
Methylpentynol
DrugBank Accession Number
DB13733
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 98.145
Monoisotopic: 98.073164942
Chemical Formula
C6H10O
Synonyms
  • Meparfynol
  • Methylpentynol
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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.
DrugInteraction
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1,2-BenzodiazepineThe risk or severity of CNS depression can be increased when 1,2-Benzodiazepine is combined with Methylpentynol.
AcetazolamideThe risk or severity of CNS depression can be increased when Acetazolamide is combined with Methylpentynol.
AcetophenazineThe risk or severity of CNS depression can be increased when Acetophenazine is combined with Methylpentynol.
AgomelatineThe risk or severity of CNS depression can be increased when Agomelatine is combined with Methylpentynol.
AlfentanilThe risk or severity of CNS depression can be increased when Alfentanil is combined with Methylpentynol.
Food Interactions
Not Available

Categories

ATC Codes
N05CX03 — Methylpentynol, combinationsN05CM15 — Methylpentynol
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as ynones. These are organic compounds containing the ynone functional group, an alpha,beta unsaturated ketone group with the general structure RC#C-C(=O)R' (R' not H).
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
Ynones
Alternative Parents
Tertiary alcohols / Acetylides / Hydrocarbon derivatives
Substituents
Acetylide / Alcohol / Aliphatic acyclic compound / Hydrocarbon derivative / Tertiary alcohol / Ynone
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
B017BC5B1N
CAS number
77-75-8
InChI Key
QXLPXWSKPNOQLE-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3
IUPAC Name
3-methylpent-1-yn-3-ol
SMILES
CCC(C)(O)C#C

References

General References
Not Available
ChemSpider
21106516
ChEBI
134752
ChEMBL
CHEMBL501613
Wikipedia
Methylpentynol

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 Solubility0.632 mg/mLALOGPS
logP0.34ALOGPS
logP0.93Chemaxon
logS-2.2ALOGPS
pKa (Strongest Acidic)15.82Chemaxon
pKa (Strongest Basic)-2.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area20.23 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity29.42 m3·mol-1Chemaxon
Polarizability11.39 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
GC-MS Spectrum - EI-BGC-MSsplash10-014i-9000000000-d08636da239511cea4f5
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-f3e7d9080a1b5041d979
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004j-9000000000-fbe10bb52c5f6a3a172d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-18be35f3ff998b1ed8f0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fb9-9000000000-5f60d9ddf3df9ba64980
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-7c6e9b9404351ed22f98
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-9000000000-3e67e1307438b0a040d1
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]-123.97801
predicted
DeepCCS 1.0 (2019)
[M+H]+126.56046
predicted
DeepCCS 1.0 (2019)
[M+Na]+134.75966
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:47 / Updated at February 21, 2021 18:54