Explore a selection of our essential drug information below, or:
Overview
- DrugBank ID
- DB04320
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
Identification
- Generic Name
- 2-Bromo-2-Propene-1-Ol
- DrugBank Accession Number
- DB04320
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-Bromo-2-Propene-1-Ol (DB04320)
- Weight
- Average: 136.975
Monoisotopic: 135.952377429 - Chemical Formula
- C3H5BrO
- 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 UHaloalkane dehalogenase Not Available Pseudomonas paucimobilis - 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 bromohydrins. These are alcohols substituted by a bromine atom at a saturated carbon atom otherwise bearing only hydrogen or hydrocarbyl groups.
- Kingdom
- Organic compounds
- Super Class
- Organohalogen compounds
- Class
- Halohydrins
- Sub Class
- Bromohydrins
- Direct Parent
- Bromohydrins
- Alternative Parents
- Vinyl bromides / Bromoalkenes / Primary alcohols / Organobromides / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic acyclic compound / Bromoalkene / Bromohydrin / Haloalkene / Hydrocarbon derivative / Organic oxygen compound / Organobromide / Organooxygen compound / Primary alcohol
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- organobromine compound, propenol (CHEBI:49514)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MDFFZNIQPLKQSG-UHFFFAOYSA-N
- InChI
- InChI=1S/C3H5BrO/c1-3(4)2-5/h5H,1-2H2
- IUPAC Name
- 2-bromoprop-2-en-1-ol
- SMILES
- OCC(Br)=C
References
- General References
- Not Available
- External Links
- PDB Entries
- 1k63
Clinical Trials
- Clinical Trials
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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 66.8 mg/mL ALOGPS logP 0.78 ALOGPS logP 0.61 Chemaxon logS -0.31 ALOGPS pKa (Strongest Acidic) 14.09 Chemaxon pKa (Strongest Basic) -3.2 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 20.23 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 24.96 m3·mol-1 Chemaxon Polarizability 9.45 Å3 Chemaxon Number of Rings 0 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 + 0.9802 Blood Brain Barrier + 0.9654 Caco-2 permeable + 0.6432 P-glycoprotein substrate Non-substrate 0.8672 P-glycoprotein inhibitor I Non-inhibitor 0.9274 P-glycoprotein inhibitor II Non-inhibitor 0.9081 Renal organic cation transporter Non-inhibitor 0.8694 CYP450 2C9 substrate Non-substrate 0.8529 CYP450 2D6 substrate Non-substrate 0.886 CYP450 3A4 substrate Non-substrate 0.7573 CYP450 1A2 substrate Non-inhibitor 0.6226 CYP450 2C9 inhibitor Non-inhibitor 0.778 CYP450 2D6 inhibitor Non-inhibitor 0.9376 CYP450 2C19 inhibitor Non-inhibitor 0.6189 CYP450 3A4 inhibitor Non-inhibitor 0.8071 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8299 Ames test AMES toxic 0.9403 Carcinogenicity Carcinogens 0.6837 Biodegradation Not ready biodegradable 0.6717 Rat acute toxicity 2.7485 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9386 hERG inhibition (predictor II) Non-inhibitor 0.9397
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0550-9800000000-975e2ca47646b7d3758d Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00kr-0900000000-1e15c093dc248b68c5df Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-6787d8601e8095eba954 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00kr-2900000000-630c78b58ac8460af2d0 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-3f537848edd58a82454d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0f79-7900000000-c2f88749c9a51f20a25d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-3f537848edd58a82454d Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 118.87686 predictedDeepCCS 1.0 (2019) [M+H]+ 120.77226 predictedDeepCCS 1.0 (2019) [M+Na]+ 128.38712 predictedDeepCCS 1.0 (2019)
Targets
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1. Haloalkane dehalogenase
Unknown
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52