Trihydroxyantimonite(Iii)

Identification

Name
Trihydroxyantimonite(Iii)
Accession Number
DB02453  (EXPT02857)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 172.78
Monoisotopic: 171.912037006
Chemical Formula
H3O3Sb
InChI Key
SZOADBKOANDULT-UHFFFAOYSA-K
InChI
InChI=1S/3H2O.Sb/h3*1H2;/q;;;+3/p-3
IUPAC Name
stiborous acid
SMILES
O[Sb](O)O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UArsenical pump-driving ATPaseNot AvailableEscherichia coli
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
PubChem Compound
6338574
PubChem Substance
46508201
ChemSpider
13766310
ChEBI
49870
HET
SBO
PDB Entries
1f48

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
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
logP-1.6ChemAxon
pKa (Strongest Acidic)18.37ChemAxon
pKa (Strongest Basic)-0.85ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity7.69 m3·mol-1ChemAxon
Polarizability5.76 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7927
Blood Brain Barrier+0.9045
Caco-2 permeable-0.7089
P-glycoprotein substrateNon-substrate0.8617
P-glycoprotein inhibitor INon-inhibitor0.9733
P-glycoprotein inhibitor IINon-inhibitor0.9936
Renal organic cation transporterNon-inhibitor0.9439
CYP450 2C9 substrateNon-substrate0.8115
CYP450 2D6 substrateNon-substrate0.8472
CYP450 3A4 substrateNon-substrate0.7773
CYP450 1A2 substrateNon-inhibitor0.9211
CYP450 2C9 inhibitorNon-inhibitor0.9029
CYP450 2D6 inhibitorNon-inhibitor0.9373
CYP450 2C19 inhibitorNon-inhibitor0.9281
CYP450 3A4 inhibitorNon-inhibitor0.9746
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9663
Ames testNon AMES toxic0.8348
CarcinogenicityCarcinogens 0.6573
BiodegradationNot ready biodegradable0.7344
Rat acute toxicity1.7564 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8358
hERG inhibition (predictor II)Non-inhibitor0.9621
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

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 inorganic compounds known as metalloid hydroxides. These are inorganic compounds in which the largest oxoanion is hydroxide, and in which the heaviest atom not in an oxoanion is a metalloid.
Kingdom
Inorganic compounds
Super Class
Mixed metal/non-metal compounds
Class
Metalloid oxoanionic compounds
Sub Class
Metalloid hydroxides
Direct Parent
Metalloid hydroxides
Alternative Parents
Inorganic antimony salts / Metalloid salts / Inorganic oxides / Inorganic hydrides
Substituents
Metalloid hydroxide / Inorganic antimony salt / Inorganic hydride / Inorganic oxide / Inorganic salt / Inorganic metalloid salt
Molecular Framework
Not Available
External Descriptors
antimony oxoacid (CHEBI:49870)

Targets

Kind
Protein
Organism
Escherichia coli
Pharmacological action
Unknown
General Function
Atp binding
Specific Function
Anion-transporting ATPase. Catalyzes the extrusion of the oxyanions arsenite, antimonite and arsenate. Maintenance of a low intracellular concentration of oxyanion produces resistance to the toxic ...
Gene Name
arsA
Uniprot ID
P08690
Uniprot Name
Arsenical pump-driving ATPase
Molecular Weight
63187.75 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:17