2-Acrylamido-2-methylpropanesulfonic acid, in its free acid form

Mainterm	2-Acrylamido-2-methylpropanesulfonic acid, in its free acid form
CAS Reg.No.(or other ID)	15214-89-8
Regnum

From www.fda.gov

2D Structure
CID	65360
IUPAC Name	2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
InChI	InChI=1S/C7H13NO4S/c1-4-6(9)8-7(2,3)5-13(10,11)12/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12)
InChI Key	XHZPRMZZQOIPDS-UHFFFAOYSA-N
Canonical SMILES	CC(C)(CS(=O)(=O)O)NC(=O)C=C
Molecular Formula	C7H13NO4S
Wikipedia	2-acrylamido-2-methyl-1-propanesulfonic acid

From Pubchem

Property Name	Property Value
Molecular Weight	207.244
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Complexity	299.0
CACTVS Substructure Key Fingerprint	A A A D c c B i 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 A A A A A A A A A A A A A A A A A H g Q Q C A A A D I i F w A C C A A L A A I K I A C F S E H D A A A A A A A A I A A A A A E A A A A A A A A A A A A A A F A C A A I A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	91.8
Monoisotopic Mass	207.057
Exact Mass	207.057
XLogP3	None
XLogP3-AA	-0.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
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+	0.9410
Human Intestinal Absorption	HIA+	0.7305
Caco-2 Permeability	Caco2-	0.6231
P-glycoprotein Substrate	Non-substrate	0.7929
P-glycoprotein Inhibitor	Non-inhibitor	0.7746
P-glycoprotein Inhibitor	Non-inhibitor	0.9778
Renal Organic Cation Transporter	Non-inhibitor	0.9589
Distribution
Subcellular localization	Mitochondria	0.4647
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7986
CYP450 2D6 Substrate	Non-substrate	0.8181
CYP450 3A4 Substrate	Non-substrate	0.5444
CYP450 1A2 Inhibitor	Non-inhibitor	0.7987
CYP450 2C9 Inhibitor	Non-inhibitor	0.8088
CYP450 2D6 Inhibitor	Non-inhibitor	0.8938
CYP450 2C19 Inhibitor	Non-inhibitor	0.7762
CYP450 3A4 Inhibitor	Non-inhibitor	0.9374
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9590
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9588
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9399
AMES Toxicity	Non AMES toxic	0.6938
Carcinogens	Carcinogens	0.7144
Fish Toxicity	High FHMT	0.7617
Tetrahymena Pyriformis Toxicity	High TPT	0.7766
Honey Bee Toxicity	High HBT	0.5261
Biodegradation	Not ready biodegradable	0.8575
Acute Oral Toxicity	IV	0.6141
Carcinogenicity (Three-class)	Non-required	0.6393

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.9891	LogS
Caco-2 Permeability	0.1244	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6152	LD50, mol/kg
Fish Toxicity	1.7348	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.0891	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Organic sulfonic acids and derivatives
Subclass	Organosulfonic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Organosulfonic acids
Alternative Parents	Organopnictogen compounds Secondary carboxylic acid amides Sulfonyls Hydrocarbon derivatives Alkanesulfonic acids Organic oxides Acrylic acids and derivatives Carbonyl compounds Organonitrogen compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Acrylic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as organosulfonic acids. These are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).