Octadecanoic acid, methyl ester, reaction products with 1-(2-hydroxy-2-methylpropoxy-2,2,6,6-tetramethyl-4-piperidinol

Mainterm	Octadecanoic acid, methyl ester, reaction products with 1-(2-hydroxy-2-methylpropoxy-2,2,6,6-tetramethyl-4-piperidinol
CAS Reg.No.(or other ID)	300711-92-6
Regnum

From www.fda.gov

2D Structure
CID	6850827
IUPAC Name	1-(2-hydroxy-2-methylpropoxy)-2,2,6,6-tetramethylpiperidin-4-ol;methyl octadecanoate
InChI	InChI=1S/C19H38O2.C13H27NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2;1-11(2)7-10(15)8-12(3,4)14(11)17-9-13(5,6)16/h3-18H2,1-2H3;10,15-16H,7-9H2,1-6H3
InChI Key	KWXNZPMVDRSDOM-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCCCCCCC(=O)OC.CC1(CC(CC(N1OCC(C)(C)O)(C)C)O)C
Molecular Formula	C32H65NO5

From Pubchem

Property Name	Property Value
Molecular Weight	543.874
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	20
Complexity	470.0
CACTVS Substructure Key Fingerprint	A A A D c f B + 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 E C A A A D N y h g A I C C A I Q B g A I A A C Q C A A A A A A A A A A g A A E A A A A B E B I A g A A E Q A A G A A C B 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	79.2
Monoisotopic Mass	543.486
Exact Mass	543.486
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	38
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-	0.5693
Human Intestinal Absorption	HIA+	0.9302
Caco-2 Permeability	Caco2-	0.5512
P-glycoprotein Substrate	Substrate	0.6599
P-glycoprotein Inhibitor	Inhibitor	0.6496
P-glycoprotein Inhibitor	Non-inhibitor	0.8688
Renal Organic Cation Transporter	Non-inhibitor	0.8304
Distribution
Subcellular localization	Mitochondria	0.6849
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8611
CYP450 2D6 Substrate	Non-substrate	0.8168
CYP450 3A4 Substrate	Substrate	0.6731
CYP450 1A2 Inhibitor	Non-inhibitor	0.8966
CYP450 2C9 Inhibitor	Non-inhibitor	0.8580
CYP450 2D6 Inhibitor	Non-inhibitor	0.8536
CYP450 2C19 Inhibitor	Non-inhibitor	0.8209
CYP450 3A4 Inhibitor	Non-inhibitor	0.7348
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9703
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9831
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7270
AMES Toxicity	Non AMES toxic	0.6928
Carcinogens	Non-carcinogens	0.8874
Fish Toxicity	High FHMT	0.7628
Tetrahymena Pyriformis Toxicity	High TPT	0.9905
Honey Bee Toxicity	Low HBT	0.5377
Biodegradation	Not ready biodegradable	0.7902
Acute Oral Toxicity	III	0.6391
Carcinogenicity (Three-class)	Non-required	0.6011

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.6654	LogS
Caco-2 Permeability	0.6809	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.6620	LD50, mol/kg
Fish Toxicity	1.6253	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7322	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 methyl esters
Alternative Parents	Piperidines Monocarboxylic acids and derivatives N-organohydroxylamines Methyl esters Hydrocarbon derivatives Organic oxides Tertiary alcohols Carbonyl compounds Secondary alcohols Azacyclic compounds
Molecular Framework	Not available
Substituents	Fatty acid methyl ester - Piperidine - Tertiary alcohol - Methyl ester - Carboxylic acid ester - Secondary alcohol - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Azacycle - N-organohydroxylamine - Organoheterocyclic compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Alcohol - Organic nitrogen compound - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as fatty acid methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.