NAV

(+)-1-bromo-2-propanol

Identification

Generic Name
(+)-1-bromo-2-propanol
DrugBank Accession Number
DB03335
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 138.991
Monoisotopic: 137.968027493
Chemical Formula
C3H7BrO
Synonyms
  • (S)-(+)-1-Bromo-2-propanol
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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
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
PubChem Compound
641237
PubChem Substance
46508241
ChemSpider
556540
ZINC
ZINC000003861677
PDBe Ligand
EBH
PDB Entries
4dnf

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 Solubility61.8 mg/mLALOGPS
logP0.76ALOGPS
logP0.75Chemaxon
logS-0.35ALOGPS
pKa (Strongest Acidic)14.73Chemaxon
pKa (Strongest Basic)-2.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area20.23 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity25.01 m3·mol-1Chemaxon
Polarizability10.23 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9972
Blood Brain Barrier+0.976
Caco-2 permeable+0.6677
P-glycoprotein substrateNon-substrate0.8055
P-glycoprotein inhibitor INon-inhibitor0.9407
P-glycoprotein inhibitor IINon-inhibitor0.9504
Renal organic cation transporterNon-inhibitor0.9132
CYP450 2C9 substrateNon-substrate0.7861
CYP450 2D6 substrateNon-substrate0.8556
CYP450 3A4 substrateNon-substrate0.7059
CYP450 1A2 substrateNon-inhibitor0.6179
CYP450 2C9 inhibitorNon-inhibitor0.911
CYP450 2D6 inhibitorNon-inhibitor0.9255
CYP450 2C19 inhibitorNon-inhibitor0.7689
CYP450 3A4 inhibitorNon-inhibitor0.9262
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9516
Ames testAMES toxic0.9257
CarcinogenicityCarcinogens 0.75
BiodegradationReady biodegradable0.5457
Rat acute toxicity2.6099 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.929
hERG inhibition (predictor II)Non-inhibitor0.9225
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-MSsplash10-0005-9100000000-1342e19c6b2fd35d4bcc
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-27ebec5911a48bdb08c2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-7bbc6c7a29d3428ae9c3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0076-4900000000-9fad9799124aee4bf6fe
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-81816ff7b6308593b59b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9300000000-d56fb2140f53242389c4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-d2178f49dfa2abd057bc
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]-120.80258
predicted
DeepCCS 1.0 (2019)
[M+H]+122.73875
predicted
DeepCCS 1.0 (2019)
[M+Na]+130.81918
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