1,1'-BIPHENYL-2-SULFINIC ACID

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

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
U2'-hydroxybiphenyl-2-sulfinate desulfinaseNot AvailableRhodococcus 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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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
PubChem Compound
9543498
PubChem Substance
99443954
ChemSpider
7822450
PDBe Ligand
BPS
PDB Entries
2de4

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility1.69 mg/mLALOGPS
logP2.29ALOGPS
logP2.58Chemaxon
logS-2.1ALOGPS
pKa (Strongest Acidic)0.96Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area37.3 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity62.34 m3·mol-1Chemaxon
Polarizability22.3 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9847
Blood Brain Barrier+0.96
Caco-2 permeable+0.5157
P-glycoprotein substrateNon-substrate0.898
P-glycoprotein inhibitor INon-inhibitor0.8401
P-glycoprotein inhibitor IINon-inhibitor0.9788
Renal organic cation transporterNon-inhibitor0.8584
CYP450 2C9 substrateNon-substrate0.6296
CYP450 2D6 substrateNon-substrate0.7438
CYP450 3A4 substrateNon-substrate0.7053
CYP450 1A2 substrateNon-inhibitor0.6305
CYP450 2C9 inhibitorNon-inhibitor0.5699
CYP450 2D6 inhibitorNon-inhibitor0.9056
CYP450 2C19 inhibitorInhibitor0.6196
CYP450 3A4 inhibitorNon-inhibitor0.9548
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6637
Ames testNon AMES toxic0.8493
CarcinogenicityCarcinogens 0.6952
BiodegradationNot ready biodegradable0.8837
Rat acute toxicity2.2262 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9443
hERG inhibition (predictor II)Non-inhibitor0.8483
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0uxu-1940000000-bbb13007ecd347d85d80
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-f5b95e6b1888a6c9275b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-e3d4dba240e269a8e4de
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uxr-0950000000-dd0d60dd70508d32eec3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-3390000000-347430dd3b49444cf2cb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-a1ce7718249e4b28dc18
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f6x-8910000000-7b67090fdebb874d9ec3
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-142.18767
predicted
DeepCCS 1.0 (2019)
[M+H]+144.58324
predicted
DeepCCS 1.0 (2019)
[M+Na]+150.49574
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
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
  1. 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