NAV

2-Bromo-2-Propene-1-Ol

Identification

Generic Name
2-Bromo-2-Propene-1-Ol
DrugBank Accession Number
DB04320
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 136.975
Monoisotopic: 135.952377429
Chemical Formula
C3H5BrO
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UHaloalkane dehalogenaseNot AvailablePseudomonas 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
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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 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
PubChem Compound
446627
PubChem Substance
46508555
ChemSpider
393938
ChEBI
49514
ZINC
ZINC000002043455
PDBe Ligand
BRP
PDB Entries
1k63

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 Solubility66.8 mg/mLALOGPS
logP0.78ALOGPS
logP0.61Chemaxon
logS-0.31ALOGPS
pKa (Strongest Acidic)14.09Chemaxon
pKa (Strongest Basic)-3.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area20.23 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity24.96 m3·mol-1Chemaxon
Polarizability9.45 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9802
Blood Brain Barrier+0.9654
Caco-2 permeable+0.6432
P-glycoprotein substrateNon-substrate0.8672
P-glycoprotein inhibitor INon-inhibitor0.9274
P-glycoprotein inhibitor IINon-inhibitor0.9081
Renal organic cation transporterNon-inhibitor0.8694
CYP450 2C9 substrateNon-substrate0.8529
CYP450 2D6 substrateNon-substrate0.886
CYP450 3A4 substrateNon-substrate0.7573
CYP450 1A2 substrateNon-inhibitor0.6226
CYP450 2C9 inhibitorNon-inhibitor0.778
CYP450 2D6 inhibitorNon-inhibitor0.9376
CYP450 2C19 inhibitorNon-inhibitor0.6189
CYP450 3A4 inhibitorNon-inhibitor0.8071
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8299
Ames testAMES toxic0.9403
CarcinogenicityCarcinogens 0.6837
BiodegradationNot ready biodegradable0.6717
Rat acute toxicity2.7485 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9386
hERG inhibition (predictor II)Non-inhibitor0.9397
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-MSsplash10-0550-9800000000-975e2ca47646b7d3758d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kr-0900000000-1e15c093dc248b68c5df
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-6787d8601e8095eba954
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kr-2900000000-630c78b58ac8460af2d0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-3f537848edd58a82454d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f79-7900000000-c2f88749c9a51f20a25d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-3f537848edd58a82454d
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]-118.87686
predicted
DeepCCS 1.0 (2019)
[M+H]+120.77226
predicted
DeepCCS 1.0 (2019)
[M+Na]+128.38712
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Haloalkane 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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52