6-hydroxy - naphthalene - 2-sulfonic acid

Mainterm	6-hydroxy - naphthalene - 2-sulfonic acid
CAS Reg.No.(or other ID)	93-01-6
Regnum

From www.fda.gov

2D Structure
CID	7117
IUPAC Name	6-hydroxynaphthalene-2-sulfonic acid
InChI	InChI=1S/C10H8O4S/c11-9-3-1-8-6-10(15(12,13)14)4-2-7(8)5-9/h1-6,11H,(H,12,13,14)
InChI Key	VVPHSMHEYVOVLH-UHFFFAOYSA-N
Canonical SMILES	C1=CC2=C(C=CC(=C2)S(=O)(=O)O)C=C1O
Molecular Formula	C10H8O4S
Wikipedia	2-naphthol-6-sulfonic acid

From Pubchem

Property Name	Property Value
Molecular Weight	224.23
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Complexity	319.0
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 D B U A A A G g Q A C A A A D A S A 2 A A w B 8 A A A o 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 w L A O s A A B g A A Q A A B g A A M A A C A A A A A A A A A A A A = =
Topological Polar Surface Area	83.0
Monoisotopic Mass	224.014
Exact Mass	224.014
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	15
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+	0.8132
Human Intestinal Absorption	HIA+	0.9459
Caco-2 Permeability	Caco2-	0.6797
P-glycoprotein Substrate	Non-substrate	0.7861
P-glycoprotein Inhibitor	Non-inhibitor	0.8707
P-glycoprotein Inhibitor	Non-inhibitor	0.9604
Renal Organic Cation Transporter	Non-inhibitor	0.8820
Distribution
Subcellular localization	Plasma membrane	0.4054
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7591
CYP450 2D6 Substrate	Non-substrate	0.8032
CYP450 3A4 Substrate	Non-substrate	0.6099
CYP450 1A2 Inhibitor	Non-inhibitor	0.6676
CYP450 2C9 Inhibitor	Non-inhibitor	0.5139
CYP450 2D6 Inhibitor	Non-inhibitor	0.9260
CYP450 2C19 Inhibitor	Non-inhibitor	0.6386
CYP450 3A4 Inhibitor	Non-inhibitor	0.9333
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8465
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8111
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7295
AMES Toxicity	Non AMES toxic	0.9132
Carcinogens	Carcinogens	0.8131
Fish Toxicity	High FHMT	0.9707
Tetrahymena Pyriformis Toxicity	Low TPT	0.8096
Honey Bee Toxicity	High HBT	0.7852
Biodegradation	Not ready biodegradable	0.8414
Acute Oral Toxicity	III	0.7843
Carcinogenicity (Three-class)	Non-required	0.6449

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.3867	LogS
Caco-2 Permeability	0.0044	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5717	LD50, mol/kg
Fish Toxicity	1.3601	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1642	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Naphthalenes
Subclass	Naphthalene sulfonic acids and derivatives
Intermediate Tree Nodes	Naphthalene sulfonates
Direct Parent	2-naphthalene sulfonates
Alternative Parents	Organic oxides Sulfonyls Hydrocarbon derivatives 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds 1-sulfo,2-unsubstituted aromatic compounds Organosulfonic acids 2-naphthalene sulfonic acids and derivatives Naphthols and derivatives
Molecular Framework	Aromatic homopolycyclic compounds
Substituents	2-naphthalene sulfonate - 2-naphthalene sulfonic acid or derivatives - 2-naphthol - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - 1-hydroxy-2-unsubstituted benzenoid - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organic oxide - Aromatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.