SULFANILIC ACID

From www.fda.gov

2D Structure
CID	8479
IUPAC Name	4-aminobenzenesulfonic acid
InChI	InChI=1S/C6H7NO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H,8,9,10)
InChI Key	HVBSAKJJOYLTQU-UHFFFAOYSA-N
Canonical SMILES	C1=CC(=CC=C1N)S(=O)(=O)O
Molecular Formula	C6H7NO3S
Wikipedia	sulfanilic Acid

From Pubchem

Property Name	Property Value
Molecular Weight	173.186
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Complexity	211.0
CACTVS Substructure Key Fingerprint	A A A D c Y B i 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 A A A A A A A A A A A B A A A A H A Q Q C A A A C A i B U A A w w Y B A A I K A A C R C Q H D C A E A g A g A I i B g A Z I g I I C K A k Z G A I A B g k A A I y A c Q A A A A A A Q A A A A A A A A A C A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	88.8
Monoisotopic Mass	173.015
Exact Mass	173.015
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
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+	0.9337
Human Intestinal Absorption	HIA+	0.6904
Caco-2 Permeability	Caco2-	0.5400
P-glycoprotein Substrate	Non-substrate	0.9185
P-glycoprotein Inhibitor	Non-inhibitor	0.9580
P-glycoprotein Inhibitor	Non-inhibitor	0.9671
Renal Organic Cation Transporter	Non-inhibitor	0.9257
Distribution
Subcellular localization	Plasma membrane	0.5091
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8254
CYP450 2D6 Substrate	Non-substrate	0.7045
CYP450 3A4 Substrate	Non-substrate	0.7461
CYP450 1A2 Inhibitor	Non-inhibitor	0.9571
CYP450 2C9 Inhibitor	Non-inhibitor	0.8393
CYP450 2D6 Inhibitor	Non-inhibitor	0.9532
CYP450 2C19 Inhibitor	Non-inhibitor	0.8056
CYP450 3A4 Inhibitor	Non-inhibitor	0.9874
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9723
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9303
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9198
AMES Toxicity	Non AMES toxic	0.9865
Carcinogens	Carcinogens	0.7635
Fish Toxicity	Low FHMT	0.5275
Tetrahymena Pyriformis Toxicity	Low TPT	0.8690
Honey Bee Toxicity	Low HBT	0.5592
Biodegradation	Not ready biodegradable	0.8809
Acute Oral Toxicity	IV	0.6278
Carcinogenicity (Three-class)	Non-required	0.6215

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.9119	LogS
Caco-2 Permeability	0.5103	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.1805	LD50, mol/kg
Fish Toxicity	2.0994	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.6835	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzenesulfonic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzenesulfonic acids and derivatives
Alternative Parents	Organopnictogen compounds Benzenesulfonyl compounds Sulfonyls Hydrocarbon derivatives Organic oxides 1-sulfo,2-unsubstituted aromatic compounds Aniline and substituted anilines Primary amines Organosulfonic acids
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Aniline or substituted anilines - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Primary amine - Organosulfur compound - Organonitrogen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.