NAPHTHALENE, MONOSULFONATED

Mainterm	NAPHTHALENE, MONOSULFONATED
CAS Reg.No.(or other ID)	25155-19-5
Regnum	175.105 177.1210

From www.fda.gov

2D Structure
CID	6812
IUPAC Name	naphthalene-1-sulfonic acid
InChI	InChI=1S/C10H8O3S/c11-14(12,13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,11,12,13)
InChI Key	PSZYNBSKGUBXEH-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C2C(=C1)C=CC=C2S(=O)(=O)O
Molecular Formula	C10H8O3S
Wikipedia	1-naphthalenesulfonic acid

From Pubchem

Property Name	Property Value
Molecular Weight	208.231
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Complexity	291.0
CACTVS Substructure Key Fingerprint	A A A D c c B w M 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 A Q A C A A A D A C A W A A w A c A A A I K A A i B C A H B C A E A g A A A I i B g A A I g I I C K A E R C A I A A g g A A I i A c A g I A O g A A A g A A U A A A A A A E A A C g A A A A A A A A A A A = =
Topological Polar Surface Area	62.8
Monoisotopic Mass	208.019
Exact Mass	208.019
XLogP3	None
XLogP3-AA	1.9
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
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+	0.9483
Human Intestinal Absorption	HIA+	0.9641
Caco-2 Permeability	Caco2-	0.6023
P-glycoprotein Substrate	Non-substrate	0.8474
P-glycoprotein Inhibitor	Non-inhibitor	0.8576
P-glycoprotein Inhibitor	Non-inhibitor	0.9399
Renal Organic Cation Transporter	Non-inhibitor	0.8787
Distribution
Subcellular localization	Plasma membrane	0.6965
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7425
CYP450 2D6 Substrate	Non-substrate	0.7795
CYP450 3A4 Substrate	Non-substrate	0.6926
CYP450 1A2 Inhibitor	Non-inhibitor	0.8261
CYP450 2C9 Inhibitor	Non-inhibitor	0.6521
CYP450 2D6 Inhibitor	Non-inhibitor	0.9319
CYP450 2C19 Inhibitor	Non-inhibitor	0.6179
CYP450 3A4 Inhibitor	Non-inhibitor	0.9693
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8741
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8682
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8609
AMES Toxicity	Non AMES toxic	0.5397
Carcinogens	Carcinogens	0.8360
Fish Toxicity	High FHMT	0.9044
Tetrahymena Pyriformis Toxicity	Low TPT	0.5091
Honey Bee Toxicity	High HBT	0.7296
Biodegradation	Not ready biodegradable	0.9008
Acute Oral Toxicity	III	0.8268
Carcinogenicity (Three-class)	Non-required	0.6480

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.5403	LogS
Caco-2 Permeability	0.5154	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6397	LD50, mol/kg
Fish Toxicity	1.7316	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4373	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	1-naphthalene sulfonates
Alternative Parents	Sulfonyls Hydrocarbon derivatives Organic oxides 1-naphthalene sulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Organosulfonic acids
Molecular Framework	Aromatic homopolycyclic compounds
Substituents	1-naphthalene sulfonate - 1-naphthalene sulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Arylsulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aromatic homopolycyclic compound
Description	This compound belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.