Phenylethane Boronic Acid
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Identification
- Generic Name
- Phenylethane Boronic Acid
- DrugBank Accession Number
- DB01963
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 149.983
Monoisotopic: 150.085210062 - Chemical Formula
- C8H11BO2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UChymotrypsinogen B Not Available Humans - 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. View sample adverse effects data in our new Data Library!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 / Organic oxygen compounds / Monoalkylboranes / Hydrocarbon derivatives
- Substituents
- Alkylborane / Aromatic homomonocyclic compound / Boronic acid / Boronic acid derivative / Hydrocarbon derivative / Monoalkylborane / Monocyclic benzene moiety / Organic metalloid salt / Organic oxygen compound / Organic salt
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 34420-17-2
- InChI Key
- VPRUMANMDWQMNF-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H11BO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5,10-11H,6-7H2
- IUPAC Name
- (2-phenylethyl)boronic acid
- SMILES
- OB(O)CCC1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 65389
- PubChem Substance
- 46505107
- ChemSpider
- 58857
- BindingDB
- 26142
- ChEMBL
- CHEMBL20461
- ZINC
- ZINC000169745352
- PDBe Ligand
- PBA
- PDB Entries
- 6cha
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 1.82 mg/mL ALOGPS logP 1.42 ALOGPS logP 1.99 Chemaxon logS -1.9 ALOGPS pKa (Strongest Acidic) 8.84 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 3 Chemaxon Refractivity 40.21 m3·mol-1 Chemaxon Polarizability 16.91 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 + 0.8211 Blood Brain Barrier + 0.9085 Caco-2 permeable + 0.5534 P-glycoprotein substrate Non-substrate 0.7445 P-glycoprotein inhibitor I Non-inhibitor 0.9501 P-glycoprotein inhibitor II Non-inhibitor 0.9945 Renal organic cation transporter Non-inhibitor 0.8493 CYP450 2C9 substrate Non-substrate 0.7557 CYP450 2D6 substrate Non-substrate 0.822 CYP450 3A4 substrate Non-substrate 0.7264 CYP450 1A2 substrate Non-inhibitor 0.7816 CYP450 2C9 inhibitor Non-inhibitor 0.8951 CYP450 2D6 inhibitor Non-inhibitor 0.8878 CYP450 2C19 inhibitor Non-inhibitor 0.9027 CYP450 3A4 inhibitor Non-inhibitor 0.9211 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9186 Ames test Non AMES toxic 0.5303 Carcinogenicity Non-carcinogens 0.6968 Biodegradation Not ready biodegradable 0.6571 Rat acute toxicity 2.1315 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7446 hERG inhibition (predictor II) Non-inhibitor 0.904
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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1. DetailsChymotrypsinogen B
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Not Available
- Gene Name
- CTRB1
- Uniprot ID
- P17538
- Uniprot Name
- Chymotrypsinogen B
- Molecular Weight
- 27869.74 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52