2,2'-dihydroxy-1,1'-biphenyl (CED0038549)

Record Information

Version

1.0

Creation Date

2016-06-03 11:37:29 UTC

Update Date

2026-03-31 17:40:22 UTC

SynCED ID

CED0038549

Secondary Accession Numbers

CHEM044050

Identification

Common Name

2,2'-dihydroxy-1,1'-biphenyl

Class

Small Molecule

Description

2,2'-dihydroxy-1,1'-biphenyl is an organic compound with the chemical formula C12H10O2 and an average molecular weight of 186.21 g/mol. 2,2'-dihydroxy-1,1'-biphenyl belongs to the biphenyls and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It is further classified within the superclass of benzenoids. The compound is found in or released from 15 recorded sources. Within electrical and electronic equipment, it is associated with antennas, coils, communication cables or conductors, cores yokes or armatures, and electric hearing aids, among seven other items. Additionally, it is linked to household cleaning and consumer products, specifically soap detergents and bleaching agents. In the context of building and construction, it is found in floors.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,2'-Biphenol	ChEBI
2,2'-Dihydroxy-1,1'-biphenyl	ChEBI
2,2'-Dihydroxybiphenyl	ChEBI
2,2'-Dihydroxydiphenyl	ChEBI
O,O'-biphenol	ChEBI
O,O'-dihydroxybiphenyl	ChEBI
O,O'-diphenol	ChEBI
O-Dihydroxydiphenyl	ChEBI
2,2'-Biphenyldiol	MeSH

Chemical Formula

C₁₂H₁₀O₂

Average Molecular Mass

186.210 g/mol

Monoisotopic Mass

186.068 g/mol

CAS Registry Number

4225-26-7

IUPAC Name

2-(2-hydroxyphenyl)phenol

Traditional Name

2,2'-biphenol

SMILES

OC1=CC=CC=C1C1=CC=CC=C1O

InChI Identifier

InChI=1S/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H

InChI Key

IMHDGJOMLMDPJN-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Substituents

Biphenyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

hydroxybiphenyls (CHEBI:28970 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.58 g/L	ALOGPS
logP	2.41	ALOGPS
logP	3.01	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	9.21	ChemAxon
pKa (Strongest Basic)	-5.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	55.16 m³·mol⁻¹	ChemAxon
Polarizability	19.54 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-aada94310be87c759689	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-1900000000-4cad4d6c6eaf875a54dd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4j-9600000000-254b0652deed2a7bcba6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-674bd9c466c3b8ee4b23	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-da18f2595f4c5948f499	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4l-3900000000-d59465dbcda0fdc0edc9	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2422.0 Log mg/kg [1400:4300]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000497	Floors?Floors in built environments can be a significant source of synthetic chemical contamination due to the materials and finishes used in their construction.	Building & Construction	PubChem
CEDs000506	Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.	Electrical & Electronic Equipment	PubChem
CEDs000508	Coils?Coils are components used in various electrical and electronic applications, such as transformers, inductors, and motors.	Electrical & Electronic Equipment	PubChem
CEDs000510	Communication Cables Or Conductors?Communication cables or conductors are essential components in the transmission of data and signals in various applications, including telecommunications and networking.	Electrical & Electronic Equipment	PubChem
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	PubChem
CEDs000513	Cores Yokes Or Armatures?Cores, yokes, or armatures are components commonly found in electrical devices, used to facilitate the magnetic and electrical functions within motors, transformers, and generators.	Electrical & Electronic Equipment	PubChem
CEDs000516	Electric Hearing Aids?Electric hearing aids are small electronic devices designed to amplify sound for individuals with hearing loss.	Electrical & Electronic Equipment	PubChem
CEDs000517	Electric Switches?Electric switches, integral components in numerous devices, can be a source of synthetic chemical contamination due to the materials and manufacturing processes involved in their production.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000520	Emergency Protective Devices?Emergency protective devices, such as circuit breakers and surge protectors, are essential components in electrical systems designed to prevent damage from overcurrent and surges.	Electrical & Electronic Equipment	PubChem
CEDs000521	Fixed Capacitors And Their Manufacture?Fixed capacitors are passive electronic components used to store and release electrical energy, playing a critical role in various circuits.	Electrical & Electronic Equipment	PubChem
CEDs000524	Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.	Electrical & Electronic Equipment	PubChem
CEDs000527	Magnets?Magnets, commonly used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials used in their production.	Electrical & Electronic Equipment	PubChem
CEDs000530	Radio Transmission Systems?Radio transmission systems utilize a variety of synthetic chemicals in their manufacturing and maintenance processes.	Electrical & Electronic Equipment	PubChem
CEDs000531	Relays?Relays are electromechanical switches used to control circuits and manage electrical loads.	Electrical & Electronic Equipment	PubChem
CEDs000532	Selectors?Selectors are components used in various electronic devices to control the flow of electrical signals.	Electrical & Electronic Equipment	PubChem
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000555	Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.	Household cleaning & consumer products	PubChem
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	PubChem
CEDs000579	Manufacture Of Iron Or Steel?The manufacture of iron or steel involves various processes, including smelting, refining, and alloying, which can result in the release of synthetic chemicals and contaminants.	Industrial manufacturing & chemical processing	PubChem
CEDs000592	Marine Propulsion Or Steering?Marine propulsion and steering systems often rely on various synthetic chemicals, including lubricants, fuels, and hydraulic fluids.	Marine, shipping & aquaculture	PubChem
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	PubChem
CEDs000604	Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.	Agriculture & land management	PubChem
CEDs000605	Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.	Agriculture & land management	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000613	Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.	Personal care & cosmetics	PubChem
CEDs000615	Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.	Personal care & cosmetics	PubChem
CEDs000618	Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.	Personal care & cosmetics	PubChem
CEDs000630	Toys?Toys, particularly those made from synthetic materials such as plastics, can be a source of chemical contamination due to the presence of various additives and compounds used in their production.	Recreation & sports surfaces	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000638	Decorating Textiles?Decorating textiles often involves the use of synthetic chemicals such as dyes, finishes, and coatings.	Textiles, leather & furnishings	PubChem
CEDs000642	Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.	Textiles, leather & furnishings	PubChem
CEDs000650	Purses Luggage Hand Bags?Purses, luggage, and handbags are often manufactured using synthetic materials such as polyvinyl chloride (PVC), polyurethane, and various types of nylon.	Textiles, leather & furnishings	PubChem
CEDs000652	Ropes?Ropes manufactured from synthetic fibers, such as polypropylene, nylon, and polyester, are widely used in various applications, including marine, construction, and outdoor activities.	Textiles, leather & furnishings	PubChem
CEDs000653	Sewing?Sewing processes often involve the use of various synthetic chemicals, which can become sources of contamination in the environment.	Textiles, leather & furnishings	PubChem
CEDs000662	Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.	Textiles, leather & furnishings	PubChem
CEDs000671	Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.	Aviation & Aerospace	PubChem
CEDs000678	Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.	Agriculture & land management	PubChem
CEDs000684	Cements?Cements are a composite material primarily used as a binding agent in construction applications, formed by the calcination of limestone and clay minerals at high temperatures.	Building & Construction	PubChem
CEDs000685	Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.	Building & Construction	PubChem
CEDs000688	Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.	Building & Construction	PubChem
CEDs000693	Silica Glass?Silica glass, primarily composed of silicon dioxide (SiO2), is widely used in various applications, including windows, glass facades, and insulation materials.	Building & Construction	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000705	Bookbinding?Bookbinding involves the use of various synthetic chemicals, including adhesives, inks, and coatings, which can contribute to environmental contamination.	Paper, pulp & fiber products	PubChem
CEDs000707	Books?Books can be a source of synthetic chemical contamination due to the use of various chemicals in their production and preservation processes.	Paper, pulp & fiber products	PubChem
CEDs000710	Chalks?Chalks, primarily composed of calcium carbonate, are commonly used in various industrial applications, including as fillers and coatings in the production of paper and related products.	Paper, pulp & fiber products	PubChem
CEDs000711	Coloured Pencils?Coloured pencils are commonly used tools for artistic expression and education, composed primarily of a wood casing and a core made from a mixture of pigments, binders, and waxes.	Paper, pulp & fiber products	PubChem
CEDs000716	Erasers?Erasers, commonly used in writing and drawing applications, are often made from synthetic rubber or thermoplastic materials, which can contain various additives such as plasticizers, fillers, and colorants.	Paper, pulp & fiber products	PubChem
CEDs000717	Fountain Pens?Fountain pens utilize a liquid ink that often contains synthetic chemicals, including dyes, pigments, and solvents, which can contribute to environmental contamination.	Paper, pulp & fiber products	PubChem
CEDs000720	Ink Reservoir Pens2?Ink reservoir pens are writing instruments that utilize a reservoir to store ink, which is often composed of synthetic dyes, solvents, and additives.	Paper, pulp & fiber products	PubChem
CEDs000726	Pens?Pens, commonly utilized for writing and marking, can be a source of synthetic chemical contamination primarily due to the materials used in their manufacturing.	Paper, pulp & fiber products	PubChem
CEDs000727	Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.	Paper, pulp & fiber products	PubChem
CEDs000734	Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.	Building & Construction	PubChem
CEDs000735	Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.	Defense & military infrastructure	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem
CEDs000741	Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.	Paper, pulp & fiber products	PubChem
CEDs000742	Leather Tanning?Leather tanning is a process that transforms raw animal hides into durable leather through the application of various chemicals, including chromium salts, aldehydes, and vegetable tannins.	Textiles, leather & furnishings	PubChem
CEDs000743	Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.	Wastewater, sanitation & biosolids	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.461 Applicability Domain 0.643 Statistical Significance 0.0029 Supporting Reference Compounds 472 E-value 22.8098
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.418 Applicability Domain 0.643 Statistical Significance 0.0042 Supporting Reference Compounds 332 E-value 32.4631
Click to view 3D structure	Indoleamine 2,3-dioxygenase 1	P14902	Humans	Predicted (SEA)	Prediction Confidence Score 0.383 Applicability Domain 0.444 Statistical Significance 0.0016 Supporting Reference Compounds 108 E-value 12.2223
Click to view 3D structure	Polyunsaturated fatty acid lipoxygenase ALOX15	P12530	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.37 Applicability Domain 0.643 Statistical Significance 2.20e-04 Supporting Reference Compounds 47 E-value 1.71268
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.337 Applicability Domain 0.471 Statistical Significance 0.0182 Supporting Reference Compounds 407 E-value 141.452
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	Prediction Confidence Score 0.335 Applicability Domain 0.37 Statistical Significance 0.0096 Supporting Reference Compounds 241 E-value 74.7353
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	Prediction Confidence Score 0.332 Applicability Domain 0.643 Statistical Significance 0.0071 Supporting Reference Compounds 157 E-value 55.1172
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.332 Applicability Domain 0.387 Statistical Significance 0.008 Supporting Reference Compounds 425 E-value 62.3572
Click to view 3D structure	M-phase inducer phosphatase 2	P30305	Humans	Predicted (SEA)	Prediction Confidence Score 0.324 Applicability Domain 0.4 Statistical Significance 4.60e-04 Supporting Reference Compounds 50 E-value 3.58106
Click to view 3D structure	Sentrin-specific protease 8	Q96LD8	Humans	Predicted (SEA)	Prediction Confidence Score 0.323 Applicability Domain 0.414 Statistical Significance 8.70e-04 Supporting Reference Compounds 104 E-value 6.77288
Click to view 3D structure	Sentrin-specific protease 7	Q9BQF6	Humans	Predicted (SEA)	Prediction Confidence Score 0.321 Applicability Domain 0.414 Statistical Significance 0.0054 Supporting Reference Compounds 118 E-value 42.2721
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.37 Statistical Significance 0.0122 Supporting Reference Compounds 343 E-value 94.8982
Click to view 3D structure	Cytochrome P450 1B1	Q16678	Humans	Predicted (SEA)	Prediction Confidence Score 0.32 Applicability Domain 0.37 Statistical Significance 0.0056 Supporting Reference Compounds 88 E-value 43.7513
Click to view 3D structure	Sentrin-specific protease 6	Q9GZR1	Humans	Predicted (SEA)	Prediction Confidence Score 0.315 Applicability Domain 0.414 Statistical Significance 0.0014 Supporting Reference Compounds 93 E-value 11.2881
Click to view 3D structure	Apoptotic protease-activating factor 1	O14727	Humans	Predicted (SEA)	Prediction Confidence Score 0.314 Applicability Domain 0.368 Statistical Significance 0.0011 Supporting Reference Compounds 112 E-value 8.87481
Click to view 3D structure	Female germline-specific tumor suppressor gld-1	Q17339	Caenorhabditis elegans	Predicted (SEA)	Prediction Confidence Score 0.312 Applicability Domain 0.37 Statistical Significance 1.40e-04 Supporting Reference Compounds 17 E-value 1.08989
Click to view 3D structure	Carbonic anhydrase	Q2PCB5	Dicentrarchus labrax	Predicted (SEA)	Prediction Confidence Score 0.308 Applicability Domain 0.471 Statistical Significance 1.90e-04 Supporting Reference Compounds 9 E-value 1.47914
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.307 Applicability Domain 0.429 Statistical Significance 0.0587 Supporting Reference Compounds 793 E-value 456.741
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	Prediction Confidence Score 0.307 Applicability Domain 0.471 Statistical Significance 0.0103 Supporting Reference Compounds 151 E-value 80.4961
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.301 Applicability Domain 0.37 Statistical Significance 0.0396 Supporting Reference Compounds 406 E-value 308.361
Click to view 3D structure	Aurora kinase B	Q96GD4	Humans	Predicted (SEA)	Prediction Confidence Score 0.299 Applicability Domain 0.4 Statistical Significance 0.1173 Supporting Reference Compounds 1017 E-value 912.86
Click to view 3D structure	Arachidonate 5-lipoxygenase	Q9BEG3	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.471 Statistical Significance 4.00e-05 Supporting Reference Compounds 9 E-value 0.311397
Click to view 3D structure	Tyrosyl-DNA phosphodiesterase 2	O95551	Humans	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.368 Statistical Significance 8.40e-04 Supporting Reference Compounds 60 E-value 6.53933
Click to view 3D structure	Cyclin-dependent kinase 2	P24941	Humans	Predicted (SEA)	Prediction Confidence Score 0.296 Applicability Domain 0.471 Statistical Significance 0.122 Supporting Reference Compounds 1029 E-value 949.605
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.295 Applicability Domain 0.412 Statistical Significance 0.0155 Supporting Reference Compounds 193 E-value 120.511