Identification
- Generic Name
- 6,4'-Dihydroxy-3-Methyl-3',5'-Dibromoflavone
- DrugBank Accession Number
- DB01838
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 6,4'-Dihydroxy-3-Methyl-3',5'-Dibromoflavone (DB01838)
- Weight
- Average: 426.056
Monoisotopic: 423.894584102 - Chemical Formula
- C16H10Br2O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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.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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as flavones. These are flavonoids with a structure based on the backbone of 2-phenylchromen-4-one (2-phenyl-1-benzopyran-4-one).
- Kingdom
- Organic compounds
- Super Class
- Phenylpropanoids and polyketides
- Class
- Flavonoids
- Sub Class
- Flavones
- Direct Parent
- Flavones
- Alternative Parents
- 6-hydroxyflavonoids / 4'-hydroxyflavonoids / Chromones / O-bromophenols / Pyranones and derivatives / Bromobenzenes / 1-hydroxy-2-unsubstituted benzenoids / Aryl bromides / Heteroaromatic compounds / Oxacyclic compounds show 4 more
- Substituents
- 1-benzopyran / 1-hydroxy-2-unsubstituted benzenoid / 2-bromophenol / 2-halophenol / 4'-hydroxyflavonoid / 6-hydroxyflavonoid / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Benzenoid show 19 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 41L058NWH3
- CAS number
- Not Available
- InChI Key
- GKDYOXMZSXVKPP-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H10Br2O4/c1-7-14(20)10-6-9(19)2-3-13(10)22-16(7)8-4-11(17)15(21)12(18)5-8/h2-6,19,21H,1H3
- IUPAC Name
- 2-(3,5-dibromo-4-hydroxyphenyl)-6-hydroxy-3-methyl-4H-chromen-4-one
- SMILES
- CC1=C(OC2=CC=C(O)C=C2C1=O)C1=CC(Br)=C(O)C(Br)=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1kgj
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 0.0196 mg/mL ALOGPS logP 4.9 ALOGPS logP 4.29 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 6.01 Chemaxon pKa (Strongest Basic) -5.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.76 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 90.54 m3·mol-1 Chemaxon Polarizability 34.72 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9958 Blood Brain Barrier + 0.7155 Caco-2 permeable + 0.8014 P-glycoprotein substrate Substrate 0.5658 P-glycoprotein inhibitor I Non-inhibitor 0.8853 P-glycoprotein inhibitor II Non-inhibitor 0.7049 Renal organic cation transporter Non-inhibitor 0.9026 CYP450 2C9 substrate Non-substrate 0.772 CYP450 2D6 substrate Non-substrate 0.8865 CYP450 3A4 substrate Non-substrate 0.6401 CYP450 1A2 substrate Inhibitor 0.5638 CYP450 2C9 inhibitor Inhibitor 0.9667 CYP450 2D6 inhibitor Non-inhibitor 0.8347 CYP450 2C19 inhibitor Inhibitor 0.6401 CYP450 3A4 inhibitor Inhibitor 0.6514 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7816 Ames test Non AMES toxic 0.8066 Carcinogenicity Non-carcinogens 0.8951 Biodegradation Not ready biodegradable 0.9921 Rat acute toxicity 4.2466 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9547 hERG inhibition (predictor II) Non-inhibitor 0.8965
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
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
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52