NAV

3,4-Biphenyldiol

Identification

Generic Name
3,4-Biphenyldiol
DrugBank Accession Number
DB07478
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 186.2066
Monoisotopic: 186.068079564
Chemical Formula
C12H10O2
Synonyms
  • 4-Phenyl-1,2-benzenediol
  • 4-Phenylcatechol
  • 4-Phenylpyrocatechol
  • Biphenyl-3,4-diol
External IDs
  • NSC-1267
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
U1,2-dihydroxynaphthalene dioxygenaseNot AvailablePseudomonas sp. (strain C18)
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
Catechols / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Organooxygen compounds / Hydrocarbon derivatives
Substituents
1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Aromatic homomonocyclic compound / Biphenyl / Catechol / Hydrocarbon derivative / Organic oxygen compound / Organooxygen compound / Phenol
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
T7L7XJ8RU1
CAS number
92-05-7
InChI Key
QDNPCYCBQFHNJC-UHFFFAOYSA-N
InChI
InChI=1S/C12H10O2/c13-11-7-6-10(8-12(11)14)9-4-2-1-3-5-9/h1-8,13-14H
IUPAC Name
[1,1'-biphenyl]-3,4-diol
SMILES
OC1=C(O)C=C(C=C1)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
7075
PubChem Substance
99443949
ChemSpider
6808
ChEMBL
CHEMBL475398
ZINC
ZINC000000436616
PDBe Ligand
BP7
PDB Entries
2ei0 / 4mmm

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 Solubility0.426 mg/mLALOGPS
logP2.51ALOGPS
logP3.01Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)9.19Chemaxon
pKa (Strongest Basic)-6.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area40.46 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity55.16 m3·mol-1Chemaxon
Polarizability19.89 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9945
Blood Brain Barrier+0.543
Caco-2 permeable+0.805
P-glycoprotein substrateNon-substrate0.6831
P-glycoprotein inhibitor INon-inhibitor0.9136
P-glycoprotein inhibitor IINon-inhibitor0.9454
Renal organic cation transporterNon-inhibitor0.8962
CYP450 2C9 substrateNon-substrate0.7853
CYP450 2D6 substrateNon-substrate0.8775
CYP450 3A4 substrateNon-substrate0.6828
CYP450 1A2 substrateInhibitor0.5162
CYP450 2C9 inhibitorInhibitor0.6571
CYP450 2D6 inhibitorNon-inhibitor0.9454
CYP450 2C19 inhibitorNon-inhibitor0.5647
CYP450 3A4 inhibitorNon-inhibitor0.9434
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6873
Ames testNon AMES toxic0.7858
CarcinogenicityNon-carcinogens0.8353
BiodegradationNot ready biodegradable0.8134
Rat acute toxicity2.3783 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.959
hERG inhibition (predictor II)Non-inhibitor0.7356
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-MSsplash10-000i-0900000000-1927dc289b6ddb0b9f3e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-2e447c4a7113c62f9739
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-9fa9cdeef92283c4b6ca
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f7c-0900000000-ab60f683d89cb4b67635
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ko-0900000000-7e9360cc765e340aa75e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ufr-2900000000-8a3fb4fe47d7c0f0b8b5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-1900000000-2368baaf930404b4b8ef
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]-147.0010886
predicted
DarkChem Lite v0.1.0
[M-H]-139.97926
predicted
DeepCCS 1.0 (2019)
[M+H]+148.7187886
predicted
DarkChem Lite v0.1.0
[M+H]+142.37485
predicted
DeepCCS 1.0 (2019)
[M+Na]+147.2434886
predicted
DarkChem Lite v0.1.0
[M+Na]+148.57713
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 1,2-dihydroxynaphthalene dioxygenase
Kind
Protein
Organism
Pseudomonas sp. (strain C18)
Pharmacological action
Unknown
General Function
Oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen
Specific Function
Involved in the naphthalene catabolic pathway. Catalyzes the meta-cleavage of 1,2-dihydroxynaphthalene (1,2-DHN) to yield 2-hydroxychromene-2-carboxylic acid (By similarity).
Gene Name
doxG
Uniprot ID
P0A108
Uniprot Name
1,2-dihydroxynaphthalene dioxygenase
Molecular Weight
33941.375 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