Identification
- Generic Name
- 1,3,2-Dioxaborolan-2-Ol
- DrugBank Accession Number
- DB04369
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1,3,2-Dioxaborolan-2-Ol (DB04369)
- Weight
- Average: 87.87
Monoisotopic: 88.033174492 - Chemical Formula
- C2H5BO3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTrypsin-3 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as dioxaborolanes. These are compounds containing a five-member saturated aliphatic heterocycle made up of two oxygen atoms, a boron atom, and three carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Dioxaborolanes
- Sub Class
- Not Available
- Direct Parent
- Dioxaborolanes
- Alternative Parents
- Oxacyclic compounds / Organic metalloid salts / Organooxygen compounds / Organic oxoanionic compounds / Hydrocarbon derivatives
- Substituents
- 1,3,2-dioxaborolane / Aliphatic heteromonocyclic compound / Hydrocarbon derivative / Organic borate / Organic metalloid salt / Organic oxygen compound / Organic salt / Organooxygen compound / Oxacycle
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZBEDLGKSWBORBS-UHFFFAOYSA-N
- InChI
- InChI=1S/C2H5BO3/c4-3-5-1-2-6-3/h4H,1-2H2
- IUPAC Name
- 1,3,2-dioxaborolan-2-ol
- SMILES
- OB1OCCO1
References
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 675.0 mg/mL ALOGPS logP -0.81 ALOGPS logP 0.77 Chemaxon logS 0.89 ALOGPS pKa (Strongest Acidic) 8.98 Chemaxon pKa (Strongest Basic) -4.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 38.69 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 14.69 m3·mol-1 Chemaxon Polarizability 8.26 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9126 Blood Brain Barrier + 0.9685 Caco-2 permeable - 0.5776 P-glycoprotein substrate Non-substrate 0.8307 P-glycoprotein inhibitor I Non-inhibitor 0.8917 P-glycoprotein inhibitor II Non-inhibitor 1.0 Renal organic cation transporter Non-inhibitor 0.8388 CYP450 2C9 substrate Non-substrate 0.8164 CYP450 2D6 substrate Non-substrate 0.8198 CYP450 3A4 substrate Non-substrate 0.6269 CYP450 1A2 substrate Non-inhibitor 0.8322 CYP450 2C9 inhibitor Non-inhibitor 0.8617 CYP450 2D6 inhibitor Non-inhibitor 0.9133 CYP450 2C19 inhibitor Non-inhibitor 0.8293 CYP450 3A4 inhibitor Non-inhibitor 0.9906 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9735 Ames test Non AMES toxic 0.6312 Carcinogenicity Non-carcinogens 0.8711 Biodegradation Not ready biodegradable 0.6501 Rat acute toxicity 1.9295 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7512 hERG inhibition (predictor II) Non-inhibitor 0.9453
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Serine-type peptidase activity
- Specific Function
- Digestive protease specialized for the degradation of trypsin inhibitors. In the ileum, may be involved in defensin processing, including DEFA5.
- Gene Name
- PRSS3
- Uniprot ID
- P35030
- Uniprot Name
- Trypsin-3
- Molecular Weight
- 32528.565 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