1-naphthalenesulfonic acid,, calcium and/or st

Mainterm	1-naphthalenesulfonic acid,, calcium and/or st
CAS Reg.No.(or other ID)	82-76-8
Regnum

From www.fda.gov

2D Structure
CID	1369
IUPAC Name	8-anilinonaphthalene-1-sulfonic acid
InChI	InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)
InChI Key	FWEOQOXTVHGIFQ-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C=C1)NC2=CC=CC3=C2C(=CC=C3)S(=O)(=O)O
Molecular Formula	C16H13NO3S
Wikipedia	1-anilino-8-naphthalenesulfonic acid

From Pubchem

Property Name	Property Value
Molecular Weight	299.344
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Complexity	439.0
CACTVS Substructure Key Fingerprint	A A A D c c B 6 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 M A A A A A A A A D B V A A A H A Q Q C A A A D A i B W A A w w c L A A I K A A i R C Q H D C A E A h A g A I i B g A Z I g I I G L A k Z G E I A x g k A D I y A c Q g I A O g A A A w A A W A A A A A A G A A C w A A A A A A A A A A A = =
Topological Polar Surface Area	74.8
Monoisotopic Mass	299.062
Exact Mass	299.062
XLogP3	None
XLogP3-AA	3.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	21
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+	0.9210
Human Intestinal Absorption	HIA+	0.8424
Caco-2 Permeability	Caco2-	0.5497
P-glycoprotein Substrate	Non-substrate	0.8680
P-glycoprotein Inhibitor	Non-inhibitor	0.8795
P-glycoprotein Inhibitor	Non-inhibitor	0.8475
Renal Organic Cation Transporter	Non-inhibitor	0.8974
Distribution
Subcellular localization	Plasma membrane	0.7521
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7461
CYP450 2D6 Substrate	Non-substrate	0.7033
CYP450 3A4 Substrate	Non-substrate	0.6791
CYP450 1A2 Inhibitor	Non-inhibitor	0.8343
CYP450 2C9 Inhibitor	Inhibitor	0.5977
CYP450 2D6 Inhibitor	Non-inhibitor	0.9332
CYP450 2C19 Inhibitor	Inhibitor	0.7044
CYP450 3A4 Inhibitor	Non-inhibitor	0.9718
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8271
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8746
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8041
AMES Toxicity	Non AMES toxic	0.9160
Carcinogens	Carcinogens	0.7995
Fish Toxicity	High FHMT	0.9024
Tetrahymena Pyriformis Toxicity	Low TPT	0.5405
Honey Bee Toxicity	Low HBT	0.5321
Biodegradation	Not ready biodegradable	0.9802
Acute Oral Toxicity	IV	0.5356
Carcinogenicity (Three-class)	Non-required	0.6102

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.2424	LogS
Caco-2 Permeability	0.5816	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.2827	LD50, mol/kg
Fish Toxicity	1.7740	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0174	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	Organopnictogen compounds Aniline and substituted anilines Sulfonyls Hydrocarbon derivatives Organic oxides 1-naphthalene sulfonic acids and derivatives 1-sulfo,2-unsubstituted aromatic compounds Organosulfonic acids Secondary amines
Molecular Framework	Aromatic homopolycyclic compounds
Substituents	1-naphthalene sulfonate - 1-naphthalene sulfonic acid or derivatives - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Aniline or substituted anilines - Monocyclic benzene moiety - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Secondary amine - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen 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.