PIPERIDINIUM PENTAMETHYLENEDITHIOCARBAMATE

Mainterm	PIPERIDINIUM PENTAMETHYLENEDITHIOCARBAMATE
CAS Reg.No.(or other ID)	98-77-1
Regnum	175.105 177.2600

From www.fda.gov

2D Structure
CID	72508
IUPAC Name	piperidine;piperidine-1-carbodithioic acid
InChI	InChI=1S/C6H11NS2.C5H11N/c8-6(9)7-4-2-1-3-5-7;1-2-4-6-5-3-1/h1-5H2,(H,8,9);6H,1-5H2
InChI Key	PVFZKRMYBKEXBN-UHFFFAOYSA-N
Canonical SMILES	C1CCNCC1.C1CCN(CC1)C(=S)S
Molecular Formula	C11H22N2S2
Wikipedia	piperidinium pentamethylenedithiocarbamate

From Pubchem

Property Name	Property Value
Molecular Weight	246.431
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Complexity	139.0
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 A A A A A A s W A A A A A A A A A A A A A A A H A Q Q A A A A C A D B A A Q A A A P A A A Q E A A A A A A A A A A A A A A g A A I A I A A A A A A I A g A A E A A A A E A C A A A A Q A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	48.4
Monoisotopic Mass	246.122
Exact Mass	246.122
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	15
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	2

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9601
Human Intestinal Absorption	HIA+	0.9620
Caco-2 Permeability	Caco2+	0.5370
P-glycoprotein Substrate	Substrate	0.5727
P-glycoprotein Inhibitor	Non-inhibitor	0.6396
P-glycoprotein Inhibitor	Non-inhibitor	0.9768
Renal Organic Cation Transporter	Inhibitor	0.5610
Distribution
Subcellular localization	Lysosome	0.6886
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8676
CYP450 2D6 Substrate	Non-substrate	0.5342
CYP450 3A4 Substrate	Non-substrate	0.7837
CYP450 1A2 Inhibitor	Non-inhibitor	0.6248
CYP450 2C9 Inhibitor	Non-inhibitor	0.8775
CYP450 2D6 Inhibitor	Non-inhibitor	0.8882
CYP450 2C19 Inhibitor	Non-inhibitor	0.7507
CYP450 3A4 Inhibitor	Non-inhibitor	0.5950
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6841
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.6779
Human Ether-a-go-go-Related Gene Inhibition	Inhibitor	0.5328
AMES Toxicity	Non AMES toxic	0.8043
Carcinogens	Non-carcinogens	0.9579
Fish Toxicity	High FHMT	0.7398
Tetrahymena Pyriformis Toxicity	High TPT	0.8915
Honey Bee Toxicity	Low HBT	0.6286
Biodegradation	Not ready biodegradable	0.9777
Acute Oral Toxicity	III	0.6312
Carcinogenicity (Three-class)	Non-required	0.5695

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.1597	LogS
Caco-2 Permeability	1.3455	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4397	LD50, mol/kg
Fish Toxicity	2.6167	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6034	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Piperidines
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Piperidines
Alternative Parents	Organopnictogen compounds Hydrocarbon derivatives Organosulfur compounds Azacyclic compounds
Molecular Framework	Not available
Substituents	Piperidine - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Amine - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.