BIS(2,2,6,6-TETRAMETHYL-4-PIPERIDINYL) SEBACATE

Mainterm	BIS(2,2,6,6-TETRAMETHYL-4-PIPERIDINYL) SEBACATE
CAS Reg.No.(or other ID)	52829-07-9
Regnum	178.2010

From www.fda.gov

2D Structure
CID	164282
IUPAC Name	bis(2,2,6,6-tetramethylpiperidin-4-yl) decanedioate
InChI	InChI=1S/C28H52N2O4/c1-25(2)17-21(18-26(3,4)29-25)33-23(31)15-13-11-9-10-12-14-16-24(32)34-22-19-27(5,6)30-28(7,8)20-22/h21-22,29-30H,9-20H2,1-8H3
InChI Key	XITRBUPOXXBIJN-UHFFFAOYSA-N
Canonical SMILES	CC1(CC(CC(N1)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(NC(C2)(C)C)(C)C)C
Molecular Formula	C28H52N2O4
Wikipedia	bis(2,2,6,6-tetramethyl-4-piperidinyl) sebacate

From Pubchem

Property Name	Property Value
Molecular Weight	480.734
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	13
Complexity	594.0
CACTVS Substructure Key Fingerprint	A A A D c f B 7 O 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 s W A A A A A A A A A A A A A A A H g A Q A A A A D J y h g A I C C A L A B A A I A A C Q C A A A A A A A A A A A A A E A A A A A A B I A g A A G A A A G E A C A A A G Y y O C M 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	76.7
Monoisotopic Mass	480.393
Exact Mass	480.393
XLogP3	None
XLogP3-AA	5.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	34
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+	0.5639
Human Intestinal Absorption	HIA+	0.5257
Caco-2 Permeability	Caco2-	0.6002
P-glycoprotein Substrate	Substrate	0.7255
P-glycoprotein Inhibitor	Inhibitor	0.6802
P-glycoprotein Inhibitor	Non-inhibitor	0.6008
Renal Organic Cation Transporter	Non-inhibitor	0.7954
Distribution
Subcellular localization	Mitochondria	0.8513
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8414
CYP450 2D6 Substrate	Non-substrate	0.8534
CYP450 3A4 Substrate	Substrate	0.6332
CYP450 1A2 Inhibitor	Non-inhibitor	0.9315
CYP450 2C9 Inhibitor	Non-inhibitor	0.8813
CYP450 2D6 Inhibitor	Non-inhibitor	0.8579
CYP450 2C19 Inhibitor	Non-inhibitor	0.8808
CYP450 3A4 Inhibitor	Non-inhibitor	0.9311
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8815
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9630
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7779
AMES Toxicity	Non AMES toxic	0.8611
Carcinogens	Non-carcinogens	0.9236
Fish Toxicity	High FHMT	0.8171
Tetrahymena Pyriformis Toxicity	High TPT	0.9588
Honey Bee Toxicity	Low HBT	0.6371
Biodegradation	Not ready biodegradable	0.9967
Acute Oral Toxicity	III	0.6871
Carcinogenicity (Three-class)	Non-required	0.6239

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.3920	LogS
Caco-2 Permeability	0.5437	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.6914	LD50, mol/kg
Fish Toxicity	1.6867	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4955	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acid esters
Intermediate Tree Nodes	Not available
Direct Parent	Fatty acid esters
Alternative Parents	Organopnictogen compounds Carboxylic acid esters Piperidines Hydrocarbon derivatives Dialkylamines Organic oxides Amino acids and derivatives Dicarboxylic acids and derivatives Carbonyl compounds Azacyclic compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Fatty acid ester - Dicarboxylic acid or derivatives - Piperidine - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Secondary aliphatic amine - Azacycle - Organoheterocyclic compound - Secondary amine - Amine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.