2',6'-Dichloro-Biphenyl-2,6-Diol
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Identification
- Generic Name
- 2',6'-Dichloro-Biphenyl-2,6-Diol
- DrugBank Accession Number
- DB03259
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 255.097
Monoisotopic: 253.990134914 - Chemical Formula
- C12H8Cl2O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBiphenyl-2,3-diol 1,2-dioxygenase Not Available Burkholderia xenovorans (strain LB400) - 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms attached to either benzene ring of the biphenyl moiety.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Biphenyls and derivatives
- Direct Parent
- Polychlorinated biphenyls
- Alternative Parents
- Dichlorobenzenes / Catechols / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Aryl chlorides / Organooxygen compounds / Organochlorides / Hydrocarbon derivatives
- Substituents
- 1,3-dichlorobenzene / 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Catechol / Chlorobenzene / Halobenzene / Hydrocarbon derivative
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- catechols, hydroxybiphenyls, dichlorobenzene (CHEBI:49509)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- MCZUCSAAGDCHHN-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H8Cl2O2/c13-8-4-2-5-9(14)11(8)7-3-1-6-10(15)12(7)16/h1-6,15-16H
- IUPAC Name
- 2',6'-dichloro-[1,1'-biphenyl]-2,3-diol
- SMILES
- OC1=CC=CC(=C1O)C1=C(Cl)C=CC=C1Cl
References
- General References
- Not Available
- External Links
- PDB Entries
- 1lkd
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 0.0784 mg/mL ALOGPS logP 4.23 ALOGPS logP 4.22 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 8.92 Chemaxon pKa (Strongest Basic) -6.3 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 40.46 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 64.77 m3·mol-1 Chemaxon Polarizability 23.64 Å3 Chemaxon Number of Rings 2 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 + 0.995 Blood Brain Barrier + 0.7743 Caco-2 permeable + 0.7866 P-glycoprotein substrate Non-substrate 0.6984 P-glycoprotein inhibitor I Non-inhibitor 0.9468 P-glycoprotein inhibitor II Non-inhibitor 0.9555 Renal organic cation transporter Non-inhibitor 0.8937 CYP450 2C9 substrate Non-substrate 0.7918 CYP450 2D6 substrate Non-substrate 0.8828 CYP450 3A4 substrate Non-substrate 0.6225 CYP450 1A2 substrate Inhibitor 0.8026 CYP450 2C9 inhibitor Inhibitor 0.8196 CYP450 2D6 inhibitor Non-inhibitor 0.8743 CYP450 2C19 inhibitor Inhibitor 0.6554 CYP450 3A4 inhibitor Non-inhibitor 0.9158 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7321 Ames test Non AMES toxic 0.9415 Carcinogenicity Non-carcinogens 0.7793 Biodegradation Not ready biodegradable 0.9784 Rat acute toxicity 2.6414 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9439 hERG inhibition (predictor II) Non-inhibitor 0.7426
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-1000-1290000000-9b5d4bbe07c8c0ff2b45 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-abd52df513db44bb0ba5 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-2090000000-dd6b4ff7a757688f5e64 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0190000000-05e0c83b4769d489c54f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-01ox-0910000000-e8d103d5b0e193d8c4bd Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9010000000-d1261fb491aa0a62a226 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-9100000000-82c3544001c570f09ccb Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 148.14116 predictedDeepCCS 1.0 (2019) [M+H]+ 150.53673 predictedDeepCCS 1.0 (2019) [M+Na]+ 156.56136 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBiphenyl-2,3-diol 1,2-dioxygenase
- Kind
- Protein
- Organism
- Burkholderia xenovorans (strain LB400)
- Pharmacological action
- Unknown
- General Function
- Ferrous iron binding
- Specific Function
- Shows a preference for catechols with groups immediately adjacent to the hydroxyl substituents.
- Gene Name
- bphC
- Uniprot ID
- P47228
- Uniprot Name
- Biphenyl-2,3-diol 1,2-dioxygenase
- Molecular Weight
- 32470.515 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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