DIMETHYL SUCCINATE POLYMER WITH 4-HYDROXY-2,2,6,6-TETRAMETHYL-1-PIPERIDINEETHANOL

Mainterm	DIMETHYL SUCCINATE POLYMER WITH 4-HYDROXY-2,2,6,6-TETRAMETHYL-1-PIPERIDINEETHANOL
CAS Reg.No.(or other ID)	65447-77-0
Regnum	178.2010

From www.fda.gov

2D Structure
CID	22946613
IUPAC Name	2-(4-methoxy-2,2,6,6-tetramethylpiperidin-1-yl)ethyl 4-oxopentanoate
InChI	InChI=1S/C17H31NO4/c1-13(19)7-8-15(20)22-10-9-18-16(2,3)11-14(21-6)12-17(18,4)5/h14H,7-12H2,1-6H3
InChI Key	CTJXKCPBMVLOQI-UHFFFAOYSA-N
Canonical SMILES	CC(=O)CCC(=O)OCCN1C(CC(CC1(C)C)OC)(C)C
Molecular Formula	C17H31NO4

From Pubchem

Property Name	Property Value
Molecular Weight	313.438
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Complexity	386.0
CACTVS Substructure Key Fingerprint	A A A D c e B 6 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 A A A A A A A A A A A A A A A A H g A A A A A A D J z h g A Y C C A M A B A A I A I C Q C A A A A A A A A A A A A A E I A A A C A B I A g A A H A A A G A A C Q A A G b g E A 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	55.8
Monoisotopic Mass	313.225
Exact Mass	313.225
XLogP3	None
XLogP3-AA	1.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	22
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+	0.5071
Human Intestinal Absorption	HIA+	0.6481
Caco-2 Permeability	Caco2+	0.6070
P-glycoprotein Substrate	Substrate	0.6341
P-glycoprotein Inhibitor	Inhibitor	0.8048
P-glycoprotein Inhibitor	Inhibitor	0.5403
Renal Organic Cation Transporter	Non-inhibitor	0.5788
Distribution
Subcellular localization	Mitochondria	0.7864
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8537
CYP450 2D6 Substrate	Non-substrate	0.8330
CYP450 3A4 Substrate	Substrate	0.6749
CYP450 1A2 Inhibitor	Non-inhibitor	0.9373
CYP450 2C9 Inhibitor	Non-inhibitor	0.9563
CYP450 2D6 Inhibitor	Non-inhibitor	0.8101
CYP450 2C19 Inhibitor	Non-inhibitor	0.9215
CYP450 3A4 Inhibitor	Non-inhibitor	0.8302
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9474
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8740
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8865
AMES Toxicity	Non AMES toxic	0.7613
Carcinogens	Non-carcinogens	0.9103
Fish Toxicity	High FHMT	0.6561
Tetrahymena Pyriformis Toxicity	High TPT	0.8638
Honey Bee Toxicity	Low HBT	0.6008
Biodegradation	Not ready biodegradable	0.9141
Acute Oral Toxicity	III	0.7113
Carcinogenicity (Three-class)	Non-required	0.5609

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.3872	LogS
Caco-2 Permeability	0.8039	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2291	LD50, mol/kg
Fish Toxicity	1.4652	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4432	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Keto acids and derivatives
Subclass	Gamma-keto acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Gamma-keto acids and derivatives
Alternative Parents	Organopnictogen compounds Carboxylic acid esters Piperidines Trialkylamines Organic oxides Fatty acid esters Hydrocarbon derivatives Ketones Amino acids and derivatives Monocarboxylic acids and derivatives Azacyclic compounds Dialkyl ethers
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Gamma-keto acid - Fatty acid ester - Piperidine - Fatty acyl - Amino acid or derivatives - Carboxylic acid ester - Ketone - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom.