3-Bromo-3-buten-1-ol
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Identification
- Generic Name
- 3-Bromo-3-buten-1-ol
- DrugBank Accession Number
- DB04592
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 151.002
Monoisotopic: 149.968027493 - Chemical Formula
- C4H7BrO
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMethane monooxygenase component A alpha chain Not Available Methylococcus capsulatus (strain ATCC 33009 / NCIMB 11132 / Bath) - 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 vinyl bromides. These are vinyl halides in which a bromine atom is bonded to an sp2-hybridised carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organohalogen compounds
- Class
- Vinyl halides
- Sub Class
- Vinyl bromides
- Direct Parent
- Vinyl bromides
- Alternative Parents
- Bromoalkenes / Primary alcohols / Organobromides / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic acyclic compound / Bromoalkene / Haloalkene / Hydrocarbon derivative / Organic oxygen compound / Organobromide / Organooxygen compound / Primary alcohol / Vinyl bromide
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- T4HW642ALH
- CAS number
- 76334-36-6
- InChI Key
- RTKMFQOHBDVEBC-UHFFFAOYSA-N
- InChI
- InChI=1S/C4H7BrO/c1-4(5)2-3-6/h6H,1-3H2
- IUPAC Name
- 3-bromobut-3-en-1-ol
- SMILES
- OCCC(Br)=C
References
- General References
- Not Available
- External Links
- PubChem Compound
- 533975
- PubChem Substance
- 46506723
- ChemSpider
- 465229
- ZINC
- ZINC000002530726
- PDBe Ligand
- 3BB
- PDB Entries
- 1xve
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 29.4 mg/mL ALOGPS logP 1.05 ALOGPS logP 0.67 Chemaxon logS -0.71 ALOGPS pKa (Strongest Acidic) 15.9 Chemaxon pKa (Strongest Basic) -2.4 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 2 Chemaxon Refractivity 29.82 m3·mol-1 Chemaxon Polarizability 11.37 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 + 0.9705 Blood Brain Barrier + 0.9643 Caco-2 permeable + 0.6448 P-glycoprotein substrate Non-substrate 0.8286 P-glycoprotein inhibitor I Non-inhibitor 0.8424 P-glycoprotein inhibitor II Non-inhibitor 0.9375 Renal organic cation transporter Non-inhibitor 0.8611 CYP450 2C9 substrate Non-substrate 0.8518 CYP450 2D6 substrate Non-substrate 0.8641 CYP450 3A4 substrate Non-substrate 0.7175 CYP450 1A2 substrate Non-inhibitor 0.6769 CYP450 2C9 inhibitor Non-inhibitor 0.8191 CYP450 2D6 inhibitor Non-inhibitor 0.9317 CYP450 2C19 inhibitor Non-inhibitor 0.7281 CYP450 3A4 inhibitor Non-inhibitor 0.7974 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.847 Ames test AMES toxic 0.8602 Carcinogenicity Carcinogens 0.5166 Biodegradation Ready biodegradable 0.5 Rat acute toxicity 2.5162 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8766 hERG inhibition (predictor II) Non-inhibitor 0.9051
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0fn9-9400000000-36bc0e8654b4403b717d Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0f89-0900000000-adc922e19bfac3ffc5f6 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0900000000-41ebd2b114acbd80cdda Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0uea-6900000000-0e6c21051b7c5ebcd699 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0fba-5900000000-26ac5e8cc6a568c24e41 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9000000000-410857e7e33cd538281a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-8900000000-a791f1a59f05fc5dfb6f 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]- 123.263565 predictedDeepCCS 1.0 (2019) [M+H]+ 125.15898 predictedDeepCCS 1.0 (2019) [M+Na]+ 132.89326 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Methylococcus capsulatus (strain ATCC 33009 / NCIMB 11132 / Bath)
- Pharmacological action
- Unknown
- General Function
- Methane monooxygenase activity
- Specific Function
- Responsible for the initial oxygenation of methane to methanol in methanotrophs. It also catalyzes the monohydroxylation of a variety of unactivated alkenes, alicyclic, aromatic and heterocyclic co...
- Gene Name
- mmoX
- Uniprot ID
- P22869
- Uniprot Name
- Methane monooxygenase component A alpha chain
- Molecular Weight
- 60645.97 Da
Drug created at September 11, 2007 17:48 / Updated at June 12, 2020 16:52