1,1'-BIPHENYL-2-SULFINIC ACID
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Identification
- Generic Name
- 1,1'-BIPHENYL-2-SULFINIC ACID
- DrugBank Accession Number
- DB07483
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 218.272
Monoisotopic: 218.040150254 - Chemical Formula
- C12H10O2S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism U2'-hydroxybiphenyl-2-sulfinate desulfinase Not Available Rhodococcus sp. (strain IGTS8) - 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 biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Biphenyls and derivatives
- Direct Parent
- Biphenyls and derivatives
- Alternative Parents
- Sulfinic acids / Organosulfur compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- Aromatic homomonocyclic compound / Biphenyl / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organosulfur compound / Sulfinic acid / Sulfinic acid derivative
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LZCLZDCSBDVAOV-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H10O2S/c13-15(14)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,(H,13,14)
- IUPAC Name
- (R)-[1,1'-biphenyl]-2-sulfinic acid
- SMILES
- O[S@@](=O)C1=CC=CC=C1C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 2de4
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 1.69 mg/mL ALOGPS logP 2.29 ALOGPS logP 2.58 Chemaxon logS -2.1 ALOGPS pKa (Strongest Acidic) 0.96 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 37.3 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 62.34 m3·mol-1 Chemaxon Polarizability 22.3 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9847 Blood Brain Barrier + 0.96 Caco-2 permeable + 0.5157 P-glycoprotein substrate Non-substrate 0.898 P-glycoprotein inhibitor I Non-inhibitor 0.8401 P-glycoprotein inhibitor II Non-inhibitor 0.9788 Renal organic cation transporter Non-inhibitor 0.8584 CYP450 2C9 substrate Non-substrate 0.6296 CYP450 2D6 substrate Non-substrate 0.7438 CYP450 3A4 substrate Non-substrate 0.7053 CYP450 1A2 substrate Non-inhibitor 0.6305 CYP450 2C9 inhibitor Non-inhibitor 0.5699 CYP450 2D6 inhibitor Non-inhibitor 0.9056 CYP450 2C19 inhibitor Inhibitor 0.6196 CYP450 3A4 inhibitor Non-inhibitor 0.9548 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6637 Ames test Non AMES toxic 0.8493 Carcinogenicity Carcinogens 0.6952 Biodegradation Not ready biodegradable 0.8837 Rat acute toxicity 2.2262 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9443 hERG inhibition (predictor II) Non-inhibitor 0.8483
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0uxu-1940000000-bbb13007ecd347d85d80 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-f5b95e6b1888a6c9275b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0900000000-e3d4dba240e269a8e4de Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0uxr-0950000000-dd0d60dd70508d32eec3 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-3390000000-347430dd3b49444cf2cb Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0900000000-a1ce7718249e4b28dc18 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0f6x-8910000000-7b67090fdebb874d9ec3 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]- 142.18767 predictedDeepCCS 1.0 (2019) [M+H]+ 144.58324 predictedDeepCCS 1.0 (2019) [M+Na]+ 150.49574 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Rhodococcus sp. (strain IGTS8)
- Pharmacological action
- Unknown
- General Function
- Monooxygenase activity
- Specific Function
- Part of a pathway to remove covalently bound sulfur from dibenzothiophene (DBT) without breaking carbon-carbon bonds. This enzyme metabolizes DBT-sulfone (DBTO2 or DBT 5,5-dioxide) to 2-hydroxybiph...
- Gene Name
- soxB
- Uniprot ID
- P54997
- Uniprot Name
- 2'-hydroxybiphenyl-2-sulfinate desulfinase
- Molecular Weight
- 39044.33 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 21:22 / Updated at June 12, 2020 16:52