Phenyl Boronic Acid

Identification

Name
Phenyl Boronic Acid
Accession Number
DB01795  (EXPT02505)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NSC-66487
Categories
Not Available
UNII
L12H7B02G5
CAS number
Not Available
Weight
Average: 121.93
Monoisotopic: 122.053909934
Chemical Formula
C6H7BO2
InChI Key
HXITXNWTGFUOAU-UHFFFAOYSA-N
InChI
InChI=1S/C6H7BO2/c8-7(9)6-4-2-1-3-5-6/h1-5,8-9H
IUPAC Name
phenylboronic acid
SMILES
OB(O)C1=CC=CC=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCocaine esteraseNot AvailableRhodococcus sp. (strain MB1 Bresler)
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
Human Metabolome Database
HMDB0062292
KEGG Compound
C16200
PubChem Compound
66827
PubChem Substance
46508036
ChemSpider
60191
BindingDB
26996
ChEBI
44923
ChEMBL
CHEMBL21485
HET
PBC
PDB Entries
1ju3 / 2a32 / 4ob0

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
Water Solubility10.1 mg/mLALOGPS
logP0.53ALOGPS
logP1.64ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)8.76ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity30.6 m3·mol-1ChemAxon
Polarizability12.84 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8221
Blood Brain Barrier+0.9205
Caco-2 permeable+0.613
P-glycoprotein substrateNon-substrate0.8176
P-glycoprotein inhibitor INon-inhibitor0.9798
P-glycoprotein inhibitor IINon-inhibitor0.997
Renal organic cation transporterNon-inhibitor0.8994
CYP450 2C9 substrateNon-substrate0.7328
CYP450 2D6 substrateNon-substrate0.8845
CYP450 3A4 substrateNon-substrate0.7851
CYP450 1A2 substrateNon-inhibitor0.8169
CYP450 2C9 inhibitorNon-inhibitor0.8817
CYP450 2D6 inhibitorNon-inhibitor0.9301
CYP450 2C19 inhibitorNon-inhibitor0.9183
CYP450 3A4 inhibitorNon-inhibitor0.957
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9152
Ames testNon AMES toxic0.7231
CarcinogenicityCarcinogens 0.5
BiodegradationNot ready biodegradable0.8055
Rat acute toxicity2.0507 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8895
hERG inhibition (predictor II)Non-inhibitor0.9519
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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 benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Not Available
Direct Parent
Benzene and substituted derivatives
Alternative Parents
Boronic acids / Organic metalloid salts / Organoboron compounds / Organic oxygen compounds / Hydrocarbon derivatives
Substituents
Monocyclic benzene moiety / Boronic acid / Boronic acid derivative / Organic metalloid salt / Organic oxygen compound / Hydrocarbon derivative / Organic salt / Organoboron compound / Aromatic homomonocyclic compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
boronic acids (CHEBI:44923)

Targets

Kind
Protein
Organism
Rhodococcus sp. (strain MB1 Bresler)
Pharmacological action
Unknown
General Function
Dipeptidyl-peptidase activity
Specific Function
Hydrolyzes cocaine to benzoate and ecgonine methyl ester, endowing the bacteria with the ability to utilize cocaine as a sole source of carbon and energy for growth, as this bacterium lives in the ...
Gene Name
cocE
Uniprot ID
Q9L9D7
Uniprot Name
Cocaine esterase
Molecular Weight
62131.125 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 05:06