4-METHYLBENZENESULFONIC ACID

Mainterm	4-METHYLBENZENESULFONIC ACID
CAS Reg.No.(or other ID)	104-15-4
Regnum	175.105

From www.fda.gov

2D Structure
CID	6101
IUPAC Name	4-methylbenzenesulfonic acid
InChI	InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
InChI Key	JOXIMZWYDAKGHI-UHFFFAOYSA-N
Canonical SMILES	CC1=CC=C(C=C1)S(=O)(=O)O
Molecular Formula	C7H8O3S
Wikipedia	p-toluenesulfonic acid

From Pubchem

Property Name	Property Value
Molecular Weight	172.198
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Complexity	206.0
CACTVS Substructure Key Fingerprint	A A A D c c B g 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 G A Q A C A A A D A C A W A A y A Y 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 A A O E A A A A A A A A A A g A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	62.8
Monoisotopic Mass	172.019
Exact Mass	172.019
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+	0.9625
Human Intestinal Absorption	HIA+	0.9422
Caco-2 Permeability	Caco2-	0.5791
P-glycoprotein Substrate	Non-substrate	0.8710
P-glycoprotein Inhibitor	Non-inhibitor	0.9144
P-glycoprotein Inhibitor	Non-inhibitor	0.9830
Renal Organic Cation Transporter	Non-inhibitor	0.9106
Distribution
Subcellular localization	Plasma membrane	0.5082
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7050
CYP450 2D6 Substrate	Non-substrate	0.7928
CYP450 3A4 Substrate	Non-substrate	0.7284
CYP450 1A2 Inhibitor	Non-inhibitor	0.8606
CYP450 2C9 Inhibitor	Non-inhibitor	0.7908
CYP450 2D6 Inhibitor	Non-inhibitor	0.9188
CYP450 2C19 Inhibitor	Non-inhibitor	0.7178
CYP450 3A4 Inhibitor	Non-inhibitor	0.9890
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9384
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8632
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9316
AMES Toxicity	Non AMES toxic	0.9266
Carcinogens	Carcinogens	0.8850
Fish Toxicity	High FHMT	0.6567
Tetrahymena Pyriformis Toxicity	Low TPT	0.7900
Honey Bee Toxicity	High HBT	0.7152
Biodegradation	Not ready biodegradable	0.6794
Acute Oral Toxicity	III	0.8362
Carcinogenicity (Three-class)	Non-required	0.6306

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.4817	LogS
Caco-2 Permeability	0.4874	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8735	LD50, mol/kg
Fish Toxicity	2.0764	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0611	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	p-Methylbenzenesulfonates
Alternative Parents	Hydrocarbon derivatives Sulfonyls Organic oxides Tosyl compounds 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Organosulfonic acids
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	P-methylbenzenesulfonate - Tosyl compound - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Arylsulfonic acid or derivatives - Toluene - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as p-methylbenzenesulfonates. These are benzenesulfonic acids (or derivative thereof) carrying a methyl group at the para- position.