2,2'-DITHIOBIS(BENZOTHIAZOLE)

From www.fda.gov

2D Structure
CID	8447
IUPAC Name	2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole
InChI	InChI=1S/C14H8N2S4/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h1-8H
InChI Key	AFZSMODLJJCVPP-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C2C(=C1)N=C(S2)SSC3=NC4=CC=CC=C4S3
Molecular Formula	C14H8N2S4
Wikipedia	2,2'-dithiobisbenzothiazole

From Pubchem

Property Name	Property Value
Molecular Weight	332.472
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Complexity	311.0
CACTVS Substructure Key Fingerprint	A A A D c c B z A A B w A A A A A A A A A A A A A A A A A W L A A A A w Y A A A A A A A A F g B / g A A H A Q A A A A A C A i B V g A w w b I I E A i k A S R i R A C D 8 a B h C j h I m D w w Z J g I I K L g k Z G E I A h g g 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	133.0
Monoisotopic Mass	331.957
Exact Mass	331.957
XLogP3	None
XLogP3-AA	5.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	20
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+	0.9853
Human Intestinal Absorption	HIA+	0.9914
Caco-2 Permeability	Caco2-	0.5816
P-glycoprotein Substrate	Non-substrate	0.7761
P-glycoprotein Inhibitor	Non-inhibitor	0.7036
P-glycoprotein Inhibitor	Non-inhibitor	0.9135
Renal Organic Cation Transporter	Non-inhibitor	0.7399
Distribution
Subcellular localization	Mitochondria	0.5025
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8413
CYP450 2D6 Substrate	Non-substrate	0.8482
CYP450 3A4 Substrate	Non-substrate	0.7540
CYP450 1A2 Inhibitor	Inhibitor	0.9349
CYP450 2C9 Inhibitor	Inhibitor	0.6173
CYP450 2D6 Inhibitor	Non-inhibitor	0.7138
CYP450 2C19 Inhibitor	Inhibitor	0.9467
CYP450 3A4 Inhibitor	Non-inhibitor	0.8309
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.9698
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9748
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9059
AMES Toxicity	AMES toxic	0.8583
Carcinogens	Non-carcinogens	0.8938
Fish Toxicity	High FHMT	0.9835
Tetrahymena Pyriformis Toxicity	High TPT	0.9641
Honey Bee Toxicity	High HBT	0.6964
Biodegradation	Not ready biodegradable	0.9648
Acute Oral Toxicity	IV	0.6200
Carcinogenicity (Three-class)	Non-required	0.4886

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.8204	LogS
Caco-2 Permeability	1.4050	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.4738	LD50, mol/kg
Fish Toxicity	0.7355	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.2933	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 Sulfenyl compounds Hydrocarbon derivatives Thiazoles Organic disulfides Heteroaromatic compounds Organonitrogen compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	1,3-benzothiazole - Benzenoid - Heteroaromatic compound - Thiazole - Azole - Organic disulfide - Azacycle - Sulfenyl compound - 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).