2-MERCAPTOBENZOTHIAZOLE

From www.fda.gov

2D Structure
CID	697993
IUPAC Name	3H-1,3-benzothiazole-2-thione
InChI	InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
InChI Key	YXIWHUQXZSMYRE-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C2C(=C1)NC(=S)S2
Molecular Formula	C7H5NS2
Wikipedia	2-mercaptobenzothiazole

From Pubchem

Property Name	Property Value
Molecular Weight	167.244
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Complexity	158.0
CACTVS Substructure Key Fingerprint	A A A D c Y B i A A B g A A A A A A A A A A A A A A A A A W A A A A A w A A A A A A A A A F g B A A A A H A Q Q A A A A C A i B U A A w w Y L A A A i E A C R C Q A C C A A B h C h k I i B w A Z I g I I C L g k Z G E I A h g k A B I y A c Q A A A A A A A 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 = =
Topological Polar Surface Area	69.4
Monoisotopic Mass	166.986
Exact Mass	166.986
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
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+	0.9734
Human Intestinal Absorption	HIA+	0.9962
Caco-2 Permeability	Caco2-	0.5647
P-glycoprotein Substrate	Non-substrate	0.8649
P-glycoprotein Inhibitor	Non-inhibitor	0.8788
P-glycoprotein Inhibitor	Non-inhibitor	0.8838
Renal Organic Cation Transporter	Non-inhibitor	0.8321
Distribution
Subcellular localization	Lysosome	0.5998
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8513
CYP450 2D6 Substrate	Non-substrate	0.8490
CYP450 3A4 Substrate	Non-substrate	0.7876
CYP450 1A2 Inhibitor	Inhibitor	0.8964
CYP450 2C9 Inhibitor	Non-inhibitor	0.7431
CYP450 2D6 Inhibitor	Non-inhibitor	0.7381
CYP450 2C19 Inhibitor	Inhibitor	0.8847
CYP450 3A4 Inhibitor	Non-inhibitor	0.8310
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.8487
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9679
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9512
AMES Toxicity	Non AMES toxic	0.8784
Carcinogens	Non-carcinogens	0.9231
Fish Toxicity	High FHMT	0.9382
Tetrahymena Pyriformis Toxicity	High TPT	0.9258
Honey Bee Toxicity	High HBT	0.7415
Biodegradation	Not ready biodegradable	0.9813
Acute Oral Toxicity	II	0.5372
Carcinogenicity (Three-class)	Non-required	0.4500

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.2587	LogS
Caco-2 Permeability	1.3980	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.7523	LD50, mol/kg
Fish Toxicity	1.2681	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7287	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Benzothiazoles
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzothiazoles
Alternative Parents	Organopnictogen compounds Azacyclic compounds Thiazoles Hydrocarbon derivatives Heteroaromatic compounds Organonitrogen compounds Organosulfur compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	1,3-benzothiazole - Benzenoid - Heteroaromatic compound - Thiazole - Azole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).