Phenylboronic acid
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Identification
- Generic Name
- Phenylboronic acid
- DrugBank Accession Number
- DB01795
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 121.93
Monoisotopic: 122.053909934 - Chemical Formula
- C6H7BO2
- Synonyms
- Benzeneboronic acid
- Borophenylic acid
- dihydroxy(phenyl)borane
- Phenyldihydroxyborane
- External IDs
- NSC-66487
- T-500
- USAF BO-2
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCocaine esterase Not Available Rhodococcus 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
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.Improve decision support & research outcomes with our structured adverse effects data.
- 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
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- 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
- Aromatic homomonocyclic compound / Boronic acid / Boronic acid derivative / Hydrocarbon derivative / Monocyclic benzene moiety / Organic metalloid salt / Organic oxygen compound / Organic salt / Organoboron compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- boronic acids (CHEBI:44923)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- L12H7B02G5
- CAS number
- 98-80-6
- 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
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
- ZINC
- ZINC000169743014
- PDBe Ligand
- PBC
- Wikipedia
- Phenylboronic_acid
- PDB Entries
- 1ju3 / 2a32 / 4ob0 / 6uqu / 6vim
Clinical Trials
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
Property Value Source Water Solubility 10.1 mg/mL ALOGPS logP 0.53 ALOGPS logP 1.64 Chemaxon logS -1.1 ALOGPS pKa (Strongest Acidic) 8.76 Chemaxon pKa (Strongest Basic) -5.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 40.46 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 30.6 m3·mol-1 Chemaxon Polarizability 12.84 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8221 Blood Brain Barrier + 0.9205 Caco-2 permeable + 0.613 P-glycoprotein substrate Non-substrate 0.8176 P-glycoprotein inhibitor I Non-inhibitor 0.9798 P-glycoprotein inhibitor II Non-inhibitor 0.997 Renal organic cation transporter Non-inhibitor 0.8994 CYP450 2C9 substrate Non-substrate 0.7328 CYP450 2D6 substrate Non-substrate 0.8845 CYP450 3A4 substrate Non-substrate 0.7851 CYP450 1A2 substrate Non-inhibitor 0.8169 CYP450 2C9 inhibitor Non-inhibitor 0.8817 CYP450 2D6 inhibitor Non-inhibitor 0.9301 CYP450 2C19 inhibitor Non-inhibitor 0.9183 CYP450 3A4 inhibitor Non-inhibitor 0.957 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9152 Ames test Non AMES toxic 0.7231 Carcinogenicity Carcinogens 0.5 Biodegradation Not ready biodegradable 0.8055 Rat acute toxicity 2.0507 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8895 hERG inhibition (predictor II) Non-inhibitor 0.9519
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets

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1. DetailsCocaine esterase
- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52