2-amino-4 - ethyl-5 - chloro-benzene-sulfonic acid

Mainterm	2-amino-4 - ethyl-5 - chloro-benzene-sulfonic acid
CAS Reg.No.(or other ID)	88-56-2
Regnum

From www.fda.gov

2D Structure
CID	66621
IUPAC Name	2-amino-5-chloro-4-ethylbenzenesulfonic acid
InChI	InChI=1S/C8H10ClNO3S/c1-2-5-3-7(10)8(4-6(5)9)14(11,12)13/h3-4H,2,10H2,1H3,(H,11,12,13)
InChI Key	DJOIZOKQHNHZPN-UHFFFAOYSA-N
Canonical SMILES	CCC1=CC(=C(C=C1Cl)S(=O)(=O)O)N
Molecular Formula	C8H10ClNO3S
Wikipedia	2-amino-5-chloro-4-ethylbenzenesulfonic acid

From Pubchem

Property Name	Property Value
Molecular Weight	235.682
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Complexity	288.0
CACTVS Substructure Key Fingerprint	A A A D c c B y M A B E 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 Y Q C A A A D A q B W C A y w Y B A A I K A A i R C Q H D C A E A g B w A A i B w A Z o g I I C K B k 5 G A I A B g k A A I y A c Q g I A O E A B A Q B A B A Q A g A I C A I A I C A A A A A A A A A A = =
Topological Polar Surface Area	88.8
Monoisotopic Mass	235.007
Exact Mass	235.007
XLogP3	None
XLogP3-AA	2.0
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
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+	0.7084
Human Intestinal Absorption	HIA+	0.5581
Caco-2 Permeability	Caco2-	0.5630
P-glycoprotein Substrate	Non-substrate	0.8644
P-glycoprotein Inhibitor	Non-inhibitor	0.8947
P-glycoprotein Inhibitor	Non-inhibitor	0.9545
Renal Organic Cation Transporter	Non-inhibitor	0.9303
Distribution
Subcellular localization	Lysosome	0.4657
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7020
CYP450 2D6 Substrate	Non-substrate	0.7921
CYP450 3A4 Substrate	Non-substrate	0.6821
CYP450 1A2 Inhibitor	Non-inhibitor	0.7783
CYP450 2C9 Inhibitor	Non-inhibitor	0.8240
CYP450 2D6 Inhibitor	Non-inhibitor	0.8952
CYP450 2C19 Inhibitor	Non-inhibitor	0.7933
CYP450 3A4 Inhibitor	Non-inhibitor	0.9081
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8505
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8450
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8552
AMES Toxicity	Non AMES toxic	0.8491
Carcinogens	Carcinogens	0.7370
Fish Toxicity	High FHMT	0.9208
Tetrahymena Pyriformis Toxicity	High TPT	0.6114
Honey Bee Toxicity	Low HBT	0.6380
Biodegradation	Not ready biodegradable	0.9693
Acute Oral Toxicity	IV	0.4650
Carcinogenicity (Three-class)	Non-required	0.5893

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.1739	LogS
Caco-2 Permeability	0.5249	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6410	LD50, mol/kg
Fish Toxicity	1.5837	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.3214	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 Aniline and substituted anilines Sulfonyls Hydrocarbon derivatives Aryl chlorides Organic oxides 1-sulfo,2-unsubstituted aromatic compounds Benzenesulfonyl compounds Primary amines Organosulfonic acids Chlorobenzenes Organochlorides
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzenesulfonate - Arylsulfonic acid or derivatives - 1-sulfo,2-unsubstituted aromatic compound - Benzenesulfonyl group - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Hydrocarbon derivative - Primary amine - Organosulfur compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - 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.