1-Butane Boronic Acid

Identification

Generic Name
1-Butane Boronic Acid
DrugBank Accession Number
DB02664
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 101.94
Monoisotopic: 102.085210062
Chemical Formula
C4H11BO2
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UBacterial leucyl aminopeptidaseNot AvailableVibrio proteolyticus
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
Medicalerrors
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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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as boronic acids. These are compounds comprising the boronic acid functional group RB(O)O (R,R'=alkyl, aryl).
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Boronic acid derivatives
Sub Class
Boronic acids
Direct Parent
Boronic acids
Alternative Parents
Organic metalloid salts / Organic oxygen compounds / Monoalkylboranes / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Alkylborane / Boronic acid / Hydrocarbon derivative / Monoalkylborane / Organic metalloid salt / Organic oxygen compound / Organic salt / Organoboron compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
QPKFVRWIISEVCW-UHFFFAOYSA-N
InChI
InChI=1S/C4H11BO2/c1-2-3-4-5(6)7/h6-7H,2-4H2,1H3
IUPAC Name
butylboronic acid
SMILES
CCCCB(O)O

References

General References
Not Available
PubChem Compound
20479
PubChem Substance
46507935
ChemSpider
19286
BindingDB
50067884
ChEMBL
CHEMBL31962
ZINC
ZINC000169743048
PDBe Ligand
BUB
PDB Entries
1cp6 / 4ob1 / 4ob2 / 4wkt

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility126.0 mg/mLALOGPS
logP0.68ALOGPS
logP1.17ChemAxon
logS0.09ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity24.71 m3·mol-1ChemAxon
Polarizability12.21 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8945
Blood Brain Barrier+0.9213
Caco-2 permeable+0.5161
P-glycoprotein substrateNon-substrate0.6128
P-glycoprotein inhibitor INon-inhibitor0.9509
P-glycoprotein inhibitor IINon-inhibitor0.9914
Renal organic cation transporterNon-inhibitor0.9141
CYP450 2C9 substrateNon-substrate0.6908
CYP450 2D6 substrateNon-substrate0.8164
CYP450 3A4 substrateNon-substrate0.6632
CYP450 1A2 substrateNon-inhibitor0.7603
CYP450 2C9 inhibitorNon-inhibitor0.8667
CYP450 2D6 inhibitorNon-inhibitor0.8942
CYP450 2C19 inhibitorNon-inhibitor0.8709
CYP450 3A4 inhibitorNon-inhibitor0.925
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.934
Ames testNon AMES toxic0.6355
CarcinogenicityCarcinogens 0.5356
BiodegradationNot ready biodegradable0.5543
Rat acute toxicity1.8156 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8713
hERG inhibition (predictor II)Non-inhibitor0.8809
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
GC-MS Spectrum - EI-BGC-MSsplash10-006t-9000000000-f4ffdf1c6be77b4d613a
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

Targets

Drugtargets
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Kind
Protein
Organism
Vibrio proteolyticus
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
Q01693
Uniprot Name
Bacterial leucyl aminopeptidase
Molecular Weight
54231.585 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 13:24 / Updated on August 01, 2020 13:45