4,4'-DITHIODIMORPHOLINE

From www.fda.gov

2D Structure
CID	7648
IUPAC Name	4-(morpholin-4-yldisulfanyl)morpholine
InChI	InChI=1S/C8H16N2O2S2/c1-5-11-6-2-9(1)13-14-10-3-7-12-8-4-10/h1-8H2
InChI Key	HLBZWYXLQJQBKU-UHFFFAOYSA-N
Canonical SMILES	C1COCCN1SSN2CCOCC2
Molecular Formula	C8H16N2O2S2
Wikipedia	4,4'-dithiodimorpholine

From Pubchem

Property Name	Property Value
Molecular Weight	236.348
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Complexity	143.0
CACTVS Substructure Key Fingerprint	A A A D c e B z M 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 g A A Q A A A A A D h g A Y A A A I A B A A A A A A A A A A A A A A A A A A A A A A I A A A C A A A A A A A D A A A A A A C 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 A A A A = =
Topological Polar Surface Area	75.5
Monoisotopic Mass	236.065
Exact Mass	236.065
XLogP3	None
XLogP3-AA	0.6
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+	0.9644
Human Intestinal Absorption	HIA+	0.9092
Caco-2 Permeability	Caco2-	0.5272
P-glycoprotein Substrate	Substrate	0.5167
P-glycoprotein Inhibitor	Non-inhibitor	0.5785
P-glycoprotein Inhibitor	Non-inhibitor	0.9908
Renal Organic Cation Transporter	Non-inhibitor	0.5319
Distribution
Subcellular localization	Mitochondria	0.4751
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8644
CYP450 2D6 Substrate	Non-substrate	0.7337
CYP450 3A4 Substrate	Non-substrate	0.6724
CYP450 1A2 Inhibitor	Non-inhibitor	0.5997
CYP450 2C9 Inhibitor	Non-inhibitor	0.7511
CYP450 2D6 Inhibitor	Non-inhibitor	0.8786
CYP450 2C19 Inhibitor	Non-inhibitor	0.5887
CYP450 3A4 Inhibitor	Non-inhibitor	0.9067
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5824
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Strong inhibitor	0.6430
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7531
AMES Toxicity	Non AMES toxic	0.9133
Carcinogens	Non-carcinogens	0.8685
Fish Toxicity	High FHMT	0.5331
Tetrahymena Pyriformis Toxicity	High TPT	0.6959
Honey Bee Toxicity	Low HBT	0.6199
Biodegradation	Not ready biodegradable	0.9334
Acute Oral Toxicity	III	0.7738
Carcinogenicity (Three-class)	Non-required	0.4185

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.4633	LogS
Caco-2 Permeability	1.4622	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7708	LD50, mol/kg
Fish Toxicity	2.2145	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3036	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Oxazinanes
Subclass	Morpholines
Intermediate Tree Nodes	Not available
Direct Parent	Morpholines
Alternative Parents	Organopnictogen compounds Hydrocarbon derivatives Azacyclic compounds Oxacyclic compounds Organonitrogen compounds Dialkyl ethers
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Morpholine - Oxacycle - Azacycle - Ether - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively.