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Hexapropymate

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

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Identification

Generic Name
Hexapropymate
DrugBank Accession Number
DB13662
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 181.235
Monoisotopic: 181.110278727
Chemical Formula
C10H15NO2
Synonyms
  • Hexapropymate
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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
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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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1,2-BenzodiazepineThe risk or severity of CNS depression can be increased when 1,2-Benzodiazepine is combined with Hexapropymate.
AcetazolamideThe risk or severity of CNS depression can be increased when Acetazolamide is combined with Hexapropymate.
AcetophenazineThe risk or severity of CNS depression can be increased when Acetophenazine is combined with Hexapropymate.
AgomelatineThe risk or severity of CNS depression can be increased when Agomelatine is combined with Hexapropymate.
AlfentanilThe risk or severity of CNS depression can be increased when Alfentanil is combined with Hexapropymate.
Food Interactions
Not Available

Categories

ATC Codes
N05CM10 — Hexapropymate
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as carbamate esters. These are compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Carbamate esters
Alternative Parents
Organic carbonic acids and derivatives / Acetylides / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Acetylide / Aliphatic homomonocyclic compound / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound
Molecular Framework
Aliphatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
0J9RN2PRJ7
CAS number
358-52-1
InChI Key
MIRHIEAGDGUXKL-UHFFFAOYSA-N
InChI
InChI=1S/C10H15NO2/c1-2-6-10(13-9(11)12)7-4-3-5-8-10/h1H,3-8H2,(H2,11,12)
IUPAC Name
1-(prop-2-yn-1-yl)cyclohexyl carbamate
SMILES
NC(=O)OC1(CC#C)CCCCC1

References

General References
Not Available
ChemSpider
9280
ChEBI
134823
ChEMBL
CHEMBL2104292
ZINC
ZINC000000001531
Wikipedia
Hexapropymate

Clinical Trials

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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 Solubility0.0594 mg/mLALOGPS
logP1.5ALOGPS
logP1.83Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)15.57Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area52.32 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity49.33 m3·mol-1Chemaxon
Polarizability19.64 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
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-MSsplash10-0006-9500000000-be27ed5f76b448c776e2
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-e0a0c6f9ace3464f4e71
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9200000000-de9471142881b321a5e7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014u-4900000000-7469df195a9e1ea903db
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-d11a1b784304a7704e79
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9200000000-31b9b531bef8ef377b4d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-2e056bdbc20db1b6696b
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]-145.565045
predicted
DarkChem Lite v0.1.0
[M-H]-139.78584
predicted
DeepCCS 1.0 (2019)
[M+H]+145.059245
predicted
DarkChem Lite v0.1.0
[M+H]+142.32903
predicted
DeepCCS 1.0 (2019)
[M+Na]+145.955745
predicted
DarkChem Lite v0.1.0
[M+Na]+149.98457
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:46 / Updated at February 21, 2021 18:54