4-(1,3-BENZOXAZOL-2-YL)-2,6-DIBROMOPHENOL

Identification

Generic Name
4-(1,3-BENZOXAZOL-2-YL)-2,6-DIBROMOPHENOL
DrugBank Accession Number
DB08206
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 369.008
Monoisotopic: 366.884353767
Chemical Formula
C13H7Br2NO2
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
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 phenyl-1,3-oxazoles. These are aromatic heterocyclic compounds containing a 1,3-oxazole substituted at one or more positions by a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Oxazoles
Direct Parent
Phenyl-1,3-oxazoles
Alternative Parents
Benzoxazoles / O-bromophenols / Bromobenzenes / Aryl bromides / Heteroaromatic compounds / Oxacyclic compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds
show 2 more
Substituents
2-bromophenol / 2-halophenol / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Azacycle / Benzenoid / Benzoxazole / Bromobenzene / Halobenzene
show 13 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
DMOJYCAJRLAKQW-UHFFFAOYSA-N
InChI
InChI=1S/C13H7Br2NO2/c14-8-5-7(6-9(15)12(8)17)13-16-10-3-1-2-4-11(10)18-13/h1-6,17H
IUPAC Name
4-(1,3-benzoxazol-2-yl)-2,6-dibromophenol
SMILES
OC1=C(Br)C=C(C=C1Br)C1=NC2=C(O1)C=CC=C2

References

General References
Not Available
PubChem Compound
23722943
PubChem Substance
99444677
ChemSpider
22377696
ChEMBL
CHEMBL251932
ZINC
ZINC000016052439
PDBe Ligand
MR5
PDB Entries
2qgd

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 Solubility0.0518 mg/mLALOGPS
logP4.9ALOGPS
logP4.58Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)5.89Chemaxon
pKa (Strongest Basic)0.15Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area46.26 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity85.05 m3·mol-1Chemaxon
Polarizability29.58 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.99
Caco-2 permeable-0.5531
P-glycoprotein substrateNon-substrate0.8435
P-glycoprotein inhibitor INon-inhibitor0.9315
P-glycoprotein inhibitor IINon-inhibitor0.8188
Renal organic cation transporterNon-inhibitor0.8677
CYP450 2C9 substrateNon-substrate0.792
CYP450 2D6 substrateNon-substrate0.6471
CYP450 3A4 substrateNon-substrate0.5196
CYP450 1A2 substrateInhibitor0.9489
CYP450 2C9 inhibitorNon-inhibitor0.6595
CYP450 2D6 inhibitorNon-inhibitor0.9578
CYP450 2C19 inhibitorNon-inhibitor0.519
CYP450 3A4 inhibitorNon-inhibitor0.9102
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5772
Ames testNon AMES toxic0.8529
CarcinogenicityNon-carcinogens0.9318
BiodegradationNot ready biodegradable0.9729
Rat acute toxicity2.5785 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.982
hERG inhibition (predictor II)Non-inhibitor0.8013
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-MSsplash10-014i-1019000000-2436b8e216faf140586f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-116e2013125f83c129b9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-a23e89a4a29b1cfda3fd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-c85a642e37aef1383e7c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0009000000-6e43af0e5ccdeb8cfcc2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0159-0069000000-96dd21aa6d5d6fc7e605
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-016r-7339000000-ebe2e1c08192c39f708b
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]-155.74785
predicted
DeepCCS 1.0 (2019)
[M+H]+158.10585
predicted
DeepCCS 1.0 (2019)
[M+Na]+164.19899
predicted
DeepCCS 1.0 (2019)

Carriers

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Identical protein binding
Specific Function
Thyroid hormone-binding protein. Probably transports thyroxine from the bloodstream to the brain.
Gene Name
TTR
Uniprot ID
P02766
Uniprot Name
Transthyretin
Molecular Weight
15886.88 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at September 15, 2010 21:29 / Updated at June 12, 2020 16:52