N-CYCLOHEXYL-2-BENZOTHIAZOLESULFENAMIDE

Mainterm	N-CYCLOHEXYL-2-BENZOTHIAZOLESULFENAMIDE
CAS Reg.No.(or other ID)	95-33-0
Regnum	177.2600

From www.fda.gov

2D Structure
CID	7232
IUPAC Name	N-(1,3-benzothiazol-2-ylsulfanyl)cyclohexanamine
InChI	InChI=1S/C13H16N2S2/c1-2-6-10(7-3-1)15-17-13-14-11-8-4-5-9-12(11)16-13/h4-5,8-10,15H,1-3,6-7H2
InChI Key	DEQZTKGFXNUBJL-UHFFFAOYSA-N
Canonical SMILES	C1CCC(CC1)NSC2=NC3=CC=CC=C3S2
Molecular Formula	C13H16N2S2
Wikipedia	N-cyclohexyl-2-benzothiazosulfenamide

From Pubchem

Property Name	Property Value
Molecular Weight	264.405
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Complexity	244.0
CACTVS Substructure Key Fingerprint	A A A D c e B z 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 Y A A A A A A A A F g B 8 A A A H A Q Q Q A A A C C j B V g Q w w b J I E A i k A S R i R A C D 8 a B h C j h I m L w w Z J g I I K 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	78.5
Monoisotopic Mass	264.075
Exact Mass	264.075
XLogP3	None
XLogP3-AA	4.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	17
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+	0.9801
Human Intestinal Absorption	HIA+	0.9922
Caco-2 Permeability	Caco2-	0.5833
P-glycoprotein Substrate	Non-substrate	0.5633
P-glycoprotein Inhibitor	Non-inhibitor	0.6918
P-glycoprotein Inhibitor	Non-inhibitor	0.8199
Renal Organic Cation Transporter	Non-inhibitor	0.5730
Distribution
Subcellular localization	Mitochondria	0.4235
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8281
CYP450 2D6 Substrate	Non-substrate	0.8102
CYP450 3A4 Substrate	Non-substrate	0.6949
CYP450 1A2 Inhibitor	Inhibitor	0.7192
CYP450 2C9 Inhibitor	Non-inhibitor	0.6219
CYP450 2D6 Inhibitor	Non-inhibitor	0.6945
CYP450 2C19 Inhibitor	Inhibitor	0.7398
CYP450 3A4 Inhibitor	Non-inhibitor	0.6669
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.9676
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.7671
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7595
AMES Toxicity	Non AMES toxic	0.9132
Carcinogens	Non-carcinogens	0.9246
Fish Toxicity	High FHMT	0.9970
Tetrahymena Pyriformis Toxicity	High TPT	0.9747
Honey Bee Toxicity	Low HBT	0.5664
Biodegradation	Not ready biodegradable	1.0000
Acute Oral Toxicity	IV	0.6165
Carcinogenicity (Three-class)	Non-required	0.5519

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.9420	LogS
Caco-2 Permeability	0.8999	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7295	LD50, mol/kg
Fish Toxicity	1.2938	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8511	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 Organosulfenic acid amides Sulfenyl compounds Hydrocarbon derivatives Thiazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	1,3-benzothiazole - Benzenoid - Heteroaromatic compound - Thiazole - Azole - Azacycle - Sulfenyl compound - Organosulfenic acid amide - 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).