2',4'-DICHLORO-4-HYDROXY-1,1'-BIPHENYL-3-CARBOXYLIC ACID
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Identification
- Generic Name
- 2',4'-DICHLORO-4-HYDROXY-1,1'-BIPHENYL-3-CARBOXYLIC ACID
- DrugBank Accession Number
- DB07047
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 283.107
Monoisotopic: 281.985049536 - Chemical Formula
- C13H8Cl2O3
- 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
- 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
- Salicylic acids / Benzoic acids / Dichlorobenzenes / Benzoyl derivatives / 1-hydroxy-2-unsubstituted benzenoids / Aryl chlorides / Vinylogous acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organooxygen compounds show 3 more
- Substituents
- 1,3-dichlorobenzene / 1-hydroxy-2-unsubstituted benzenoid / Aromatic homomonocyclic compound / Aryl chloride / Aryl halide / Benzoic acid / Benzoic acid or derivatives / Benzoyl / Carboxylic acid / Carboxylic acid derivative show 15 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- SKAFZYDMDHPPJM-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H8Cl2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)
- IUPAC Name
- 2',4'-dichloro-4-hydroxy-[1,1'-biphenyl]-3-carboxylic acid
- SMILES
- OC(=O)C1=CC(=CC=C1O)C1=C(Cl)C=C(Cl)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5287495
- PubChem Substance
- 99443518
- ChemSpider
- 4449862
- ChEMBL
- CHEMBL123154
- ZINC
- ZINC000016051803
- PDBe Ligand
- 3CA
- PDB Entries
- 2b77
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 0.0242 mg/mL ALOGPS logP 4.85 ALOGPS logP 4.83 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 2.7 Chemaxon pKa (Strongest Basic) -6.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 57.53 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 70.04 m3·mol-1 Chemaxon Polarizability 26.49 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 + 0.9944 Blood Brain Barrier + 0.7619 Caco-2 permeable + 0.8664 P-glycoprotein substrate Non-substrate 0.7105 P-glycoprotein inhibitor I Non-inhibitor 0.9688 P-glycoprotein inhibitor II Non-inhibitor 0.9756 Renal organic cation transporter Non-inhibitor 0.9008 CYP450 2C9 substrate Non-substrate 0.7594 CYP450 2D6 substrate Non-substrate 0.9202 CYP450 3A4 substrate Non-substrate 0.6667 CYP450 1A2 substrate Non-inhibitor 0.773 CYP450 2C9 inhibitor Inhibitor 0.6247 CYP450 2D6 inhibitor Non-inhibitor 0.9122 CYP450 2C19 inhibitor Non-inhibitor 0.8285 CYP450 3A4 inhibitor Non-inhibitor 0.873 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5605 Ames test Non AMES toxic 0.9734 Carcinogenicity Non-carcinogens 0.7658 Biodegradation Not ready biodegradable 0.9725 Rat acute toxicity 2.6456 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9711 hERG inhibition (predictor II) Non-inhibitor 0.934
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001i-1090000000-def88199d3feb45edaa1 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-01q9-0090000000-78b8827eb42f2c9c18ef Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0019-0090000000-60c084644e3b4bd08241 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03e9-0090000000-56ec01b51ba4d283ad1a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-004r-0980000000-f0aa5ed87e49fac2bfa6 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0390000000-8225fff7092044831eaa Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a59-0960000000-ce5bbf546e1a3d2a5044 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]- 160.72466 predictedDeepCCS 1.0 (2019) [M+H]+ 163.12021 predictedDeepCCS 1.0 (2019) [M+Na]+ 169.17567 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
- 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 21:18 / Updated at June 12, 2020 16:52