NAV

2'-HYDROXY-1,1'-BIPHENYL-2-SULFINIC ACID

Identification

Generic Name
2'-HYDROXY-1,1'-BIPHENYL-2-SULFINIC ACID
DrugBank Accession Number
DB08319
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 234.271
Monoisotopic: 234.035064876
Chemical Formula
C12H10O3S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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
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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
1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Sulfinic acids / Organosulfur compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Aromatic homomonocyclic compound / Biphenyl / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organooxygen compound / Organosulfur compound / Phenol
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
hydroxybiphenyls, organosulfinic acid (CHEBI:44576)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
HPKSNFTYZHYEKV-UHFFFAOYSA-N
InChI
InChI=1S/C12H10O3S/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)16(14)15/h1-8,13H,(H,14,15)
IUPAC Name
(R)-2'-hydroxy-[1,1'-biphenyl]-2-sulfinic acid
SMILES
OC1=CC=CC=C1C1=CC=CC=C1[S@@](O)=O

References

General References
Not Available
KEGG Compound
C06742
PubChem Compound
441161
PubChem Substance
99444790
ChemSpider
389950
ChEBI
44576
PDBe Ligand
OBP
PDB Entries
2de3

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 Solubility3.03 mg/mLALOGPS
logP2.1ALOGPS
logP2.28Chemaxon
logS-1.9ALOGPS
pKa (Strongest Acidic)0.88Chemaxon
pKa (Strongest Basic)-5.6Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area57.53 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity64.32 m3·mol-1Chemaxon
Polarizability23.08 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9935
Blood Brain Barrier+0.7521
Caco-2 permeable-0.5341
P-glycoprotein substrateNon-substrate0.8421
P-glycoprotein inhibitor INon-inhibitor0.8373
P-glycoprotein inhibitor IINon-inhibitor0.9811
Renal organic cation transporterNon-inhibitor0.8635
CYP450 2C9 substrateNon-substrate0.6454
CYP450 2D6 substrateNon-substrate0.7877
CYP450 3A4 substrateNon-substrate0.6417
CYP450 1A2 substrateNon-inhibitor0.5606
CYP450 2C9 inhibitorInhibitor0.5853
CYP450 2D6 inhibitorNon-inhibitor0.9126
CYP450 2C19 inhibitorInhibitor0.5748
CYP450 3A4 inhibitorNon-inhibitor0.9397
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7752
Ames testNon AMES toxic0.8465
CarcinogenicityCarcinogens 0.6548
BiodegradationNot ready biodegradable0.8834
Rat acute toxicity2.1513 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9396
hERG inhibition (predictor II)Non-inhibitor0.7329
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-MSsplash10-01c0-1590000000-792cd29a44d1e40caf6e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kr-0090000000-d4d734bceab666641bf9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-1d0fa8d5eecae917fbe6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-3290000000-97a13fe53ec5ee086ff7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00lu-0950000000-478df29486036dba1157
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-06dl-7910000000-4383a68dd7c15cfc39d4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-02tc-1900000000-5f3d6a584d0d34d35254
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]-142.01497
predicted
DeepCCS 1.0 (2019)
[M+H]+144.37296
predicted
DeepCCS 1.0 (2019)
[M+Na]+150.95998
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 2'-hydroxybiphenyl-2-sulfinate desulfinase
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 21:30 / Updated at June 12, 2020 16:52