Pentabromophenol
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Identification
- Generic Name
- Pentabromophenol
- DrugBank Accession Number
- DB03167
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 488.592
Monoisotopic: 483.594427889 - Chemical Formula
- C6HBr5O
- Synonyms
- Not Available
- External IDs
- NSC-5717
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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- Chemical TaxonomyProvided by Classyfire
- 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
- 2-bromophenol / 3-bromophenol / 4-bromophenol / Aromatic homomonocyclic compound / Aryl bromide / Aryl halide / Bromobenzene / Halobenzene / Hydrocarbon derivative / Monocyclic benzene moiety
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- V89A88NMMX
- CAS number
- 608-71-9
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11852
- PubChem Substance
- 46507941
- ChemSpider
- 11359
- ChEMBL
- CHEMBL1235157
- ZINC
- ZINC000001687157
- PDBe Ligand
- PBR
- PDB Entries
- 1e4h
Clinical Trials
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
Property Value Source Water Solubility 0.00206 mg/mL ALOGPS logP 5.3 ALOGPS logP 5.51 Chemaxon logS -5.4 ALOGPS pKa (Strongest Acidic) 5.01 Chemaxon pKa (Strongest Basic) -8.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 20.23 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 66.15 m3·mol-1 Chemaxon Polarizability 26.18 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9903 Blood Brain Barrier + 0.9585 Caco-2 permeable + 0.8828 P-glycoprotein substrate Non-substrate 0.8084 P-glycoprotein inhibitor I Non-inhibitor 0.964 P-glycoprotein inhibitor II Non-inhibitor 0.9892 Renal organic cation transporter Non-inhibitor 0.8667 CYP450 2C9 substrate Non-substrate 0.8179 CYP450 2D6 substrate Non-substrate 0.8231 CYP450 3A4 substrate Non-substrate 0.7125 CYP450 1A2 substrate Inhibitor 0.8452 CYP450 2C9 inhibitor Inhibitor 0.5 CYP450 2D6 inhibitor Non-inhibitor 0.9386 CYP450 2C19 inhibitor Inhibitor 0.5634 CYP450 3A4 inhibitor Non-inhibitor 0.8567 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6483 Ames test Non AMES toxic 0.9486 Carcinogenicity Non-carcinogens 0.805 Biodegradation Not ready biodegradable 0.8098 Rat acute toxicity 2.5362 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8638 hERG inhibition (predictor II) Non-inhibitor 0.9353
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 136.68486 predictedDeepCCS 1.0 (2019) [M+H]+ 140.049 predictedDeepCCS 1.0 (2019) [M+Na]+ 149.4297 predictedDeepCCS 1.0 (2019)
Carriers
1. DetailsTransthyretin
- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52