Phenylethane Boronic Acid

Identification

Name
Phenylethane Boronic Acid
Accession Number
DB01963  (EXPT02504)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
34420-17-2
Weight
Average: 149.983
Monoisotopic: 150.085210062
Chemical Formula
C8H11BO2
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

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UChymotrypsinogen BNot AvailableHuman
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
65389
PubChem Substance
46505107
ChemSpider
58857
BindingDB
26142
ChEMBL
CHEMBL20461
HET
PBA
PDB Entries
6cha

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 Solubility1.82 mg/mLALOGPS
logP1.42ALOGPS
logP1.99ChemAxon
logS-1.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity40.21 m3·mol-1ChemAxon
Polarizability16.91 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8211
Blood Brain Barrier+0.9085
Caco-2 permeable+0.5534
P-glycoprotein substrateNon-substrate0.7445
P-glycoprotein inhibitor INon-inhibitor0.9501
P-glycoprotein inhibitor IINon-inhibitor0.9945
Renal organic cation transporterNon-inhibitor0.8493
CYP450 2C9 substrateNon-substrate0.7557
CYP450 2D6 substrateNon-substrate0.822
CYP450 3A4 substrateNon-substrate0.7264
CYP450 1A2 substrateNon-inhibitor0.7816
CYP450 2C9 inhibitorNon-inhibitor0.8951
CYP450 2D6 inhibitorNon-inhibitor0.8878
CYP450 2C19 inhibitorNon-inhibitor0.9027
CYP450 3A4 inhibitorNon-inhibitor0.9211
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9186
Ames testNon AMES toxic0.5303
CarcinogenicityNon-carcinogens0.6968
BiodegradationNot ready biodegradable0.6571
Rat acute toxicity2.1315 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7446
hERG inhibition (predictor II)Non-inhibitor0.904
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 / Organic oxygen compounds / Monoalkylboranes / Hydrocarbon derivatives
Substituents
Monocyclic benzene moiety / Boronic acid / Boronic acid derivative / Organic metalloid salt / Organic oxygen compound / Monoalkylborane / Alkylborane / Hydrocarbon derivative / Organic salt / Organoboron compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
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
  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]
  3. 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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:09