Phenol red

From www.fda.gov

2D Structure
CID	4766
IUPAC Name	4-[3-(4-hydroxyphenyl)-1,1-dioxo-2,1$l^{6}-benzoxathiol-3-yl]phenol
InChI	InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H
InChI Key	BELBBZDIHDAJOR-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O
Molecular Formula	C19H14O5S
Wikipedia	phenolsulfonphthalein

From Pubchem

Property Name	Property Value
Molecular Weight	354.376
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Complexity	545.0
CACTVS Substructure Key Fingerprint	A A A D c c B 4 O A B A A A A A A A A A A A A A A A A A A S A A A A A w Y M A A A A A A A E g B U A A A G g Q A C A A A D E S A 2 A A w B 4 A A A g K A A i B C A H B C A E A g I A A I i B g G C I g I J i K C E R K A c A A k w B E I m A e A 4 P Q O o A A A A A A E A A B A A A A A A A g A A A A A A A A A A A = =
Topological Polar Surface Area	92.2
Monoisotopic Mass	354.056
Exact Mass	354.056
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	25
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+	0.8277
Human Intestinal Absorption	HIA+	0.9974
Caco-2 Permeability	Caco2-	0.8957
P-glycoprotein Substrate	Non-substrate	0.6455
P-glycoprotein Inhibitor	Non-inhibitor	0.7692
P-glycoprotein Inhibitor	Non-inhibitor	0.8954
Renal Organic Cation Transporter	Non-inhibitor	0.8957
Distribution
Subcellular localization	Mitochondria	0.3497
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.6966
CYP450 2D6 Substrate	Non-substrate	0.8016
CYP450 3A4 Substrate	Non-substrate	0.6023
CYP450 1A2 Inhibitor	Inhibitor	0.9106
CYP450 2C9 Inhibitor	Inhibitor	0.8948
CYP450 2D6 Inhibitor	Non-inhibitor	0.9231
CYP450 2C19 Inhibitor	Non-inhibitor	0.9025
CYP450 3A4 Inhibitor	Non-inhibitor	0.8824
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6051
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9186
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6784
AMES Toxicity	Non AMES toxic	0.8295
Carcinogens	Carcinogens	0.7228
Fish Toxicity	High FHMT	0.9640
Tetrahymena Pyriformis Toxicity	High TPT	0.6388
Honey Bee Toxicity	High HBT	0.7077
Biodegradation	Not ready biodegradable	0.8316
Acute Oral Toxicity	III	0.6497
Carcinogenicity (Three-class)	Non-required	0.5659

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.4433	LogS
Caco-2 Permeability	-0.2623	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3785	LD50, mol/kg
Fish Toxicity	1.3719	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6296	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Benzofurans
Subclass	Benzofuranones
Intermediate Tree Nodes	Not available
Direct Parent	Benzofuranones
Alternative Parents	Organosulfonic acid esters Organic oxides Benzene and substituted derivatives Benzoxathioles Hydrocarbon derivatives Phthalides 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Oxacyclic compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Benzofuranone - Phthalide - Benzoxathiole - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Organosulfonic acid ester - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Oxacycle - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.