Polyglycerol polyricinoleate

Mainterm	Polyglycerol polyricinoleate
CAS Reg.No.(or other ID)	29894-35-7
Regnum

From www.fda.gov

2D Structure
CID	86278175
IUPAC Name	[3-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-hydroxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate
InChI	InChI=1S/C27H52O9/c1-2-3-4-11-14-23(29)15-12-9-7-5-6-8-10-13-16-27(33)36-22-26(32)21-35-20-25(31)19-34-18-24(30)17-28/h9,12,23-26,28-32H,2-8,10-11,13-22H2,1H3/b12-9-/t23-,24?,25?,26?/m1/s1
InChI Key	HUXYPHWJPJYMBC-QRHXDQMTSA-N
Canonical SMILES	CCCCCCC(CC=CCCCCCCCC(=O)OCC(COCC(COCC(CO)O)O)O)O
Molecular Formula	C27H52O9
Wikipedia	Polyglycerol polyricinoleate

From Pubchem

Property Name	Property Value
Molecular Weight	520.704
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	27
Complexity	516.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 P 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 A A A A A G g A A C A A A C B S g g A I C C A A A B g C I A C D S C A A A A A A g A A A I C A E A A A g B E B I A A Q A C Q A A F w A A L A A O I y K C 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	146.0
Monoisotopic Mass	520.361
Exact Mass	520.361
XLogP3	None
XLogP3-AA	3.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	36
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.7154
Human Intestinal Absorption	HIA+	0.9651
Caco-2 Permeability	Caco2-	0.5869
P-glycoprotein Substrate	Substrate	0.7394
P-glycoprotein Inhibitor	Non-inhibitor	0.8169
P-glycoprotein Inhibitor	Non-inhibitor	0.7645
Renal Organic Cation Transporter	Non-inhibitor	0.9023
Distribution
Subcellular localization	Mitochondria	0.7394
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8531
CYP450 2D6 Substrate	Non-substrate	0.8255
CYP450 3A4 Substrate	Non-substrate	0.6124
CYP450 1A2 Inhibitor	Non-inhibitor	0.6407
CYP450 2C9 Inhibitor	Non-inhibitor	0.8873
CYP450 2D6 Inhibitor	Non-inhibitor	0.8999
CYP450 2C19 Inhibitor	Non-inhibitor	0.8509
CYP450 3A4 Inhibitor	Non-inhibitor	0.7946
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9605
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9316
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6321
AMES Toxicity	Non AMES toxic	0.8857
Carcinogens	Non-carcinogens	0.8319
Fish Toxicity	High FHMT	0.9507
Tetrahymena Pyriformis Toxicity	High TPT	0.9940
Honey Bee Toxicity	High HBT	0.6456
Biodegradation	Ready biodegradable	0.9436
Acute Oral Toxicity	IV	0.6766
Carcinogenicity (Three-class)	Non-required	0.7168

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.0048	LogS
Caco-2 Permeability	0.1048	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.3162	LD50, mol/kg
Fish Toxicity	2.4447	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8239	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Glycerolipids
Subclass	Diradylglycerols
Intermediate Tree Nodes	Not available
Direct Parent	Dialkylglycerols
Alternative Parents	Carboxylic acid esters 1-O-alkylglycerols Fatty acid esters Primary alcohols Hydrocarbon derivatives 1-alkyl,3-acylglycerols Organic oxides Monocarboxylic acids and derivatives Glycerol ethers Fatty alcohols Carbonyl compounds Secondary alcohols Dialkyl ethers
Molecular Framework	Aliphatic acyclic compounds
Substituents	Dialkylglycerol - 1-alkyl,3-acylglycerol - Fatty alcohol - Monoalkylglycerol - 1-o-alkylglycerol - Monoradylglycerol - Fatty acid ester - Glycerol ether - Fatty acyl - Carboxylic acid ester - Secondary alcohol - Carboxylic acid derivative - Dialkyl ether - Ether - Monocarboxylic acid or derivatives - Organic oxide - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Alcohol - Organooxygen compound - Primary alcohol - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as dialkylglycerols. These are glycerides consisting of two fatty acid chains covalently bonded to a glycerol molecule through ether linkages.