NAV

Epomediol

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

Identification

Generic Name
Epomediol
DrugBank Accession Number
DB13802
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 186.251
Monoisotopic: 186.12559444
Chemical Formula
C10H18O3
Synonyms
Not Available
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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.
Not Available
Food Interactions
Not Available

Products

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Categories

ATC Codes
A05BA05 — Epomediol
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as oxanes. These are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Oxanes
Sub Class
Not Available
Direct Parent
Oxanes
Alternative Parents
Secondary alcohols / Cyclic alcohols and derivatives / Oxacyclic compounds / Dialkyl ethers / Hydrocarbon derivatives
Substituents
Alcohol / Aliphatic heteropolycyclic compound / Cyclic alcohol / Dialkyl ether / Ether / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Oxacycle / Oxane
Molecular Framework
Aliphatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
KFU4XSK3BK
CAS number
1310101-21-3
InChI Key
JSNQSLSBBZFGBM-UICFKRDXSA-N
InChI
InChI=1S/C10H18O3/c1-9(2)6-4-7(11)10(3,13-9)8(12)5-6/h6-8,11-12H,4-5H2,1-3H3/t6-,7+,8-,10+
IUPAC Name
(1s,4r,6R,7S)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane-6,7-diol
SMILES
CC1(C)O[C@@]2(C)[C@@H](O)C[C@@H]1C[C@H]2O

References

General References
Not Available
ChemSpider
32700083
RxNav
24263
Wikipedia
Epomediol

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
Tablet
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility79.2 mg/mLALOGPS
logP0.68ALOGPS
logP0.2Chemaxon
logS-0.37ALOGPS
pKa (Strongest Acidic)13.61Chemaxon
pKa (Strongest Basic)-3.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area49.69 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity48.58 m3·mol-1Chemaxon
Polarizability20.2 Å3Chemaxon
Number of Rings2Chemaxon
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-MSsplash10-00y3-3900000000-cd37e012126815228352
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-c5cf6d893e41d782ea0a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-6264d2b5caaab5e2af29
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-a96ee5b2aac3e279d144
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-b3f9365c29625417c1d7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014r-0900000000-6f19b671a98a729bf2cd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kr-0900000000-16561a1d58f5f928aae4
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]-140.4652978
predicted
DarkChem Lite v0.1.0
[M-H]-148.25075
predicted
DeepCCS 1.0 (2019)
[M+H]+145.1056978
predicted
DarkChem Lite v0.1.0
[M+H]+150.61562
predicted
DeepCCS 1.0 (2019)
[M+Na]+140.2958978
predicted
DarkChem Lite v0.1.0
[M+Na]+156.70189
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:48 / Updated at June 12, 2020 16:53