Mitobronitol

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

Identification

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Name
Mitobronitol
Accession Number
DB13543
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
5UP30YED7N
CAS number
488-41-5
Weight
Average: 307.966
Monoisotopic: 305.910235
Chemical Formula
C6H12Br2O4
InChI Key
VFKZTMPDYBFSTM-KVTDHHQDSA-N
InChI
InChI=1S/C6H12Br2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,1-2H2/t3-,4-,5-,6-/m1/s1
IUPAC Name
(2S,3S,4S,5S)-1,6-dibromohexane-2,3,4,5-tetrol
SMILES
[H][C@@](O)(CBr)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CBr

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
KEGG Compound
C13522
ChemSpider
571004
ChEBI
34853
ChEMBL
CHEMBL447629
Wikipedia
Mitobronitol
ATC Codes
L01AX01 — Mitobronitol

Clinical Trials

Clinical Trials
Not Available

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 Solubility39.7 mg/mLALOGPS
logP-0.44ALOGPS
logP-0.65ChemAxon
logS-0.89ALOGPS
pKa (Strongest Acidic)12.63ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area80.92 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity50.47 m3·mol-1ChemAxon
Polarizability21.05 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as bromohydrins. These are alcohols substituted by a bromine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.
Kingdom
Organic compounds
Super Class
Organohalogen compounds
Class
Halohydrins
Sub Class
Bromohydrins
Direct Parent
Bromohydrins
Alternative Parents
Secondary alcohols / Polyols / Organobromides / Hydrocarbon derivatives / Alkyl bromides
Substituents
Secondary alcohol / Bromohydrin / Polyol / Organic oxygen compound / Hydrocarbon derivative / Organooxygen compound / Organobromide / Alkyl halide / Alkyl bromide / Alcohol
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
organobromine compound, alcohol (CHEBI:34853)

Drug created on June 23, 2017 14:44 / Updated on June 04, 2019 07:54