(+)-1-bromo-2-propanol
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Identification
- Generic Name
- (+)-1-bromo-2-propanol
- DrugBank Accession Number
- DB03335
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 138.991
Monoisotopic: 137.968027493 - Chemical Formula
- C3H7BrO
- Synonyms
- (S)-(+)-1-Bromo-2-propanol
Pharmacology
- Indication
Not Available
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- 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
- Secondary alcohols / Organobromides / Hydrocarbon derivatives / Alkyl bromides
- Substituents
- Alcohol / Aliphatic acyclic compound / Alkyl bromide / Alkyl halide / Bromohydrin / Hydrocarbon derivative / Organic oxygen compound / Organobromide / Organooxygen compound / Secondary alcohol
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- S33341KT5O
- CAS number
- 16088-60-1
- InChI Key
- WEGOLYBUWCMMMY-VKHMYHEASA-N
- InChI
- InChI=1S/C3H7BrO/c1-3(5)2-4/h3,5H,2H2,1H3/t3-/m0/s1
- IUPAC Name
- (2S)-1-bromopropan-2-ol
- SMILES
- C[C@H](O)CBr
References
- General References
- Not Available
- External Links
- PubChem Compound
- 641237
- PubChem Substance
- 46508241
- ChemSpider
- 556540
- ZINC
- ZINC000003861677
- PDBe Ligand
- EBH
- PDB Entries
- 4dnf
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 61.8 mg/mL ALOGPS logP 0.76 ALOGPS logP 0.75 Chemaxon logS -0.35 ALOGPS pKa (Strongest Acidic) 14.73 Chemaxon pKa (Strongest Basic) -2.9 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 25.01 m3·mol-1 Chemaxon Polarizability 10.23 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 + 0.9972 Blood Brain Barrier + 0.976 Caco-2 permeable + 0.6677 P-glycoprotein substrate Non-substrate 0.8055 P-glycoprotein inhibitor I Non-inhibitor 0.9407 P-glycoprotein inhibitor II Non-inhibitor 0.9504 Renal organic cation transporter Non-inhibitor 0.9132 CYP450 2C9 substrate Non-substrate 0.7861 CYP450 2D6 substrate Non-substrate 0.8556 CYP450 3A4 substrate Non-substrate 0.7059 CYP450 1A2 substrate Non-inhibitor 0.6179 CYP450 2C9 inhibitor Non-inhibitor 0.911 CYP450 2D6 inhibitor Non-inhibitor 0.9255 CYP450 2C19 inhibitor Non-inhibitor 0.7689 CYP450 3A4 inhibitor Non-inhibitor 0.9262 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9516 Ames test AMES toxic 0.9257 Carcinogenicity Carcinogens 0.75 Biodegradation Ready biodegradable 0.5457 Rat acute toxicity 2.6099 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.929 hERG inhibition (predictor II) Non-inhibitor 0.9225
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0005-9100000000-1342e19c6b2fd35d4bcc Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-27ebec5911a48bdb08c2 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-7bbc6c7a29d3428ae9c3 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0076-4900000000-9fad9799124aee4bf6fe Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-81816ff7b6308593b59b Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9300000000-d56fb2140f53242389c4 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-d2178f49dfa2abd057bc 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]- 120.80258 predictedDeepCCS 1.0 (2019) [M+H]+ 122.73875 predictedDeepCCS 1.0 (2019) [M+Na]+ 130.81918 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsHaloalkane dehalogenase
- Kind
- Protein
- Organism
- Pseudomonas paucimobilis
- Pharmacological action
- Unknown
- General Function
- Haloalkane dehalogenase activity
- Specific Function
- Catalyzes hydrolytic cleavage of carbon-halogen bonds in halogenated aliphatic compounds, leading to the formation of the corresponding primary alcohols, halide ions and protons. Has a broad substr...
- Gene Name
- linB
- Uniprot ID
- P51698
- Uniprot Name
- Haloalkane dehalogenase
- Molecular Weight
- 33107.275 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52