Pentabromophenol

Identification

Name
Pentabromophenol
Accession Number
DB03167  (EXPT02511)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
NSC-5717
Categories
UNII
V89A88NMMX
CAS number
Not Available
Weight
Average: 488.592
Monoisotopic: 483.594427889
Chemical Formula
C6HBr5O
InChI Key
SVHOVVJFOWGYJO-UHFFFAOYSA-N
InChI
InChI=1S/C6HBr5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
IUPAC Name
pentabromophenol
SMILES
OC1=C(Br)C(Br)=C(Br)C(Br)=C1Br

Pharmacology

Indication
Not Available
Structured Indications
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
11852
PubChem Substance
46507941
ChemSpider
11359
ChEMBL
CHEMBL1235157
HET
PBR
PDB Entries
1e4h

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.00206 mg/mLALOGPS
logP5.3ALOGPS
logP5.51ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)5.01ChemAxon
pKa (Strongest Basic)-8.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity66.15 m3·mol-1ChemAxon
Polarizability26.18 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9903
Blood Brain Barrier+0.9585
Caco-2 permeable+0.8828
P-glycoprotein substrateNon-substrate0.8084
P-glycoprotein inhibitor INon-inhibitor0.964
P-glycoprotein inhibitor IINon-inhibitor0.9892
Renal organic cation transporterNon-inhibitor0.8667
CYP450 2C9 substrateNon-substrate0.8179
CYP450 2D6 substrateNon-substrate0.8231
CYP450 3A4 substrateNon-substrate0.7125
CYP450 1A2 substrateInhibitor0.8452
CYP450 2C9 inhibitorInhibitor0.5
CYP450 2D6 inhibitorNon-inhibitor0.9386
CYP450 2C19 inhibitorInhibitor0.5634
CYP450 3A4 inhibitorNon-inhibitor0.8567
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6483
Ames testNon AMES toxic0.9486
CarcinogenicityNon-carcinogens0.805
BiodegradationNot ready biodegradable0.8098
Rat acute toxicity2.5362 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8638
hERG inhibition (predictor II)Non-inhibitor0.9353
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
LC-MS/MS Spectrum - LC-ESI-QFT , negativeLC-MS/MSsplash10-001i-0000900000-27290b141d9307c8cb01

Taxonomy

Description
This compound belongs to the class of organic compounds known as p-bromophenols. These are bromophenols carrying a iodine at the C4 position of the benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenols
Sub Class
Halophenols
Direct Parent
P-bromophenols
Alternative Parents
O-bromophenols / M-bromophenols / Bromobenzenes / Aryl bromides / Organooxygen compounds / Organobromides / Hydrocarbon derivatives
Substituents
4-bromophenol / 2-bromophenol / 3-bromophenol / Halobenzene / Bromobenzene / Monocyclic benzene moiety / Aryl halide / Aryl bromide / Organic oxygen compound / Hydrocarbon derivative
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Carriers

Kind
Protein
Organism
Human
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. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:09