N-UNDECYLBENZENESULFONIC ACID

Mainterm	N-UNDECYLBENZENESULFONIC ACID
Doc Type	ASP
CAS Reg.No.(or other ID)	50854-94-9
Regnum	173.315

From www.fda.gov

2D Structure
CID	38222
IUPAC Name	4-undecylbenzenesulfonic acid
InChI	InChI=1S/C17H28O3S/c1-2-3-4-5-6-7-8-9-10-11-16-12-14-17(15-13-16)21(18,19)20/h12-15H,2-11H2,1H3,(H,18,19,20)
InChI Key	UCDCOJNNUVYFKJ-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)O
Molecular Formula	C17H28O3S

From Pubchem

Property Name	Property Value
Molecular Weight	312.468
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	11
Complexity	338.0
CACTVS Substructure Key Fingerprint	A A A D c e B 4 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 M 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	312.176
Exact Mass	312.176
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+	0.9429
Human Intestinal Absorption	HIA+	0.9654
Caco-2 Permeability	Caco2-	0.5882
P-glycoprotein Substrate	Non-substrate	0.7376
P-glycoprotein Inhibitor	Non-inhibitor	0.8619
P-glycoprotein Inhibitor	Non-inhibitor	0.8729
Renal Organic Cation Transporter	Non-inhibitor	0.8811
Distribution
Subcellular localization	Plasma membrane	0.6219
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7328
CYP450 2D6 Substrate	Non-substrate	0.8175
CYP450 3A4 Substrate	Non-substrate	0.6817
CYP450 1A2 Inhibitor	Non-inhibitor	0.8136
CYP450 2C9 Inhibitor	Non-inhibitor	0.7541
CYP450 2D6 Inhibitor	Non-inhibitor	0.8899
CYP450 2C19 Inhibitor	Non-inhibitor	0.6595
CYP450 3A4 Inhibitor	Non-inhibitor	0.9775
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8638
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.6096
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7372
AMES Toxicity	Non AMES toxic	0.9132
Carcinogens	Carcinogens	0.7629
Fish Toxicity	High FHMT	0.9781
Tetrahymena Pyriformis Toxicity	High TPT	0.9382
Honey Bee Toxicity	High HBT	0.6917
Biodegradation	Ready biodegradable	0.5580
Acute Oral Toxicity	III	0.7814
Carcinogenicity (Three-class)	Non-required	0.6713

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.6008	LogS
Caco-2 Permeability	0.5425	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2385	LD50, mol/kg
Fish Toxicity	1.3967	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6376	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	Hydrocarbon derivatives Sulfonyls Organic oxides 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Organosulfonic acids
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzenesulfonate - Benzenesulfonyl group - 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 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.