3-Bromo-3-buten-1-ol

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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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMethane monooxygenase component A alpha chainNot AvailableMethylococcus 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
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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 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
PubChem Compound
533975
PubChem Substance
46506723
ChemSpider
465229
ZINC
ZINC000002530726
PDBe Ligand
3BB
PDB Entries
1xve

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 Solubility29.4 mg/mLALOGPS
logP1.05ALOGPS
logP0.67Chemaxon
logS-0.71ALOGPS
pKa (Strongest Acidic)15.9Chemaxon
pKa (Strongest Basic)-2.4Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area20.23 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity29.82 m3·mol-1Chemaxon
Polarizability11.37 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9705
Blood Brain Barrier+0.9643
Caco-2 permeable+0.6448
P-glycoprotein substrateNon-substrate0.8286
P-glycoprotein inhibitor INon-inhibitor0.8424
P-glycoprotein inhibitor IINon-inhibitor0.9375
Renal organic cation transporterNon-inhibitor0.8611
CYP450 2C9 substrateNon-substrate0.8518
CYP450 2D6 substrateNon-substrate0.8641
CYP450 3A4 substrateNon-substrate0.7175
CYP450 1A2 substrateNon-inhibitor0.6769
CYP450 2C9 inhibitorNon-inhibitor0.8191
CYP450 2D6 inhibitorNon-inhibitor0.9317
CYP450 2C19 inhibitorNon-inhibitor0.7281
CYP450 3A4 inhibitorNon-inhibitor0.7974
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.847
Ames testAMES toxic0.8602
CarcinogenicityCarcinogens 0.5166
BiodegradationReady biodegradable0.5
Rat acute toxicity2.5162 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8766
hERG inhibition (predictor II)Non-inhibitor0.9051
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-MSsplash10-0fn9-9400000000-36bc0e8654b4403b717d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f89-0900000000-adc922e19bfac3ffc5f6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-41ebd2b114acbd80cdda
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uea-6900000000-0e6c21051b7c5ebcd699
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fba-5900000000-26ac5e8cc6a568c24e41
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-410857e7e33cd538281a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-8900000000-a791f1a59f05fc5dfb6f
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-123.263565
predicted
DeepCCS 1.0 (2019)
[M+H]+125.15898
predicted
DeepCCS 1.0 (2019)
[M+Na]+132.89326
predicted
DeepCCS 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