DIPHENYLSULFONE

From www.fda.gov

2D Structure
CID	6626
IUPAC Name	4-(4-hydroxyphenyl)sulfonylphenol
InChI	InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H
InChI Key	VPWNQTHUCYMVMZ-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=CC=C1O)S(=O)(=O)C2=CC=C(C=C2)O
Molecular Formula	C12H10O4S
Wikipedia	4,4'-sulfonyldiphenol

From Pubchem

Property Name	Property Value
Molecular Weight	250.268
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Complexity	302.0
CACTVS Substructure Key Fingerprint	A A A D c c B w O A B A A A A A A A A A A A A A A A A A A A A A A A A w Y A A A A A A A A A A B Q A A A G g Q A C A A A C A S A 0 A A w B 4 A A A g q A A C B C A H B C A A A g K B A I i B g G C I g I J i K i E R K A c A A k w B E o m A e A Q A A A A I A A A A A A A A A B A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	83.0
Monoisotopic Mass	250.03
Exact Mass	250.03
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	17
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.7864
Human Intestinal Absorption	HIA+	0.9029
Caco-2 Permeability	Caco2-	0.5763
P-glycoprotein Substrate	Non-substrate	0.7725
P-glycoprotein Inhibitor	Non-inhibitor	0.8991
P-glycoprotein Inhibitor	Non-inhibitor	0.9795
Renal Organic Cation Transporter	Non-inhibitor	0.8650
Distribution
Subcellular localization	Mitochondria	0.6092
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.6573
CYP450 2D6 Substrate	Non-substrate	0.7746
CYP450 3A4 Substrate	Non-substrate	0.6454
CYP450 1A2 Inhibitor	Non-inhibitor	0.5463
CYP450 2C9 Inhibitor	Inhibitor	0.7053
CYP450 2D6 Inhibitor	Non-inhibitor	0.9276
CYP450 2C19 Inhibitor	Inhibitor	0.5446
CYP450 3A4 Inhibitor	Non-inhibitor	0.8648
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6482
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9690
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8269
AMES Toxicity	Non AMES toxic	0.9330
Carcinogens	Carcinogens	0.5658
Fish Toxicity	High FHMT	0.9270
Tetrahymena Pyriformis Toxicity	Low TPT	0.8902
Honey Bee Toxicity	High HBT	0.7228
Biodegradation	Not ready biodegradable	0.7939
Acute Oral Toxicity	III	0.8171
Carcinogenicity (Three-class)	Non-required	0.6177

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.9409	LogS
Caco-2 Permeability	0.3982	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7715	LD50, mol/kg
Fish Toxicity	1.4387	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4949	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzenesulfonyl compounds
Intermediate Tree Nodes	Not available
Direct Parent	Benzenesulfonyl compounds
Alternative Parents	Sulfones 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives Organic oxides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzenesulfonyl group - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Sulfonyl - Sulfone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.