GLYCERYL LACTOPALMITATE

From www.fda.gov

2D Structure
CID	19756016
IUPAC Name	[3-hexadecanoyloxy-2-(2-hydroxypropanoyloxy)propyl] hexadecanoate
InChI	InChI=1S/C38H72O7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-36(40)43-32-35(45-38(42)34(3)39)33-44-37(41)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h34-35,39H,4-33H2,1-3H3
InChI Key	DIQIFCKMXBRTBD-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)C(C)O
Molecular Formula	C38H72O7
Wikipedia	glyceryl 2-lactate 1,3-palmitate

From Pubchem

Property Name	Property Value
Molecular Weight	640.987
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	37
Complexity	635.0
CACTVS Substructure Key Fingerprint	A A A D c f B 8 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 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 A I A A C Q C A I A A A A A A A A A A A F A A A A B E B I A A A A C A A A F A A A D A A G 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	99.1
Monoisotopic Mass	640.528
Exact Mass	640.528
XLogP3	None
XLogP3-AA	14.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	45
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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+	0.9428
Human Intestinal Absorption	HIA+	0.8668
Caco-2 Permeability	Caco2+	0.5561
P-glycoprotein Substrate	Non-substrate	0.5621
P-glycoprotein Inhibitor	Non-inhibitor	0.7296
P-glycoprotein Inhibitor	Inhibitor	0.5976
Renal Organic Cation Transporter	Non-inhibitor	0.8865
Distribution
Subcellular localization	Mitochondria	0.8120
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8843
CYP450 2D6 Substrate	Non-substrate	0.8814
CYP450 3A4 Substrate	Non-substrate	0.5873
CYP450 1A2 Inhibitor	Non-inhibitor	0.8900
CYP450 2C9 Inhibitor	Non-inhibitor	0.8926
CYP450 2D6 Inhibitor	Non-inhibitor	0.9278
CYP450 2C19 Inhibitor	Non-inhibitor	0.8503
CYP450 3A4 Inhibitor	Non-inhibitor	0.8251
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9448
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9545
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8068
AMES Toxicity	Non AMES toxic	0.6906
Carcinogens	Non-carcinogens	0.5510
Fish Toxicity	High FHMT	0.8571
Tetrahymena Pyriformis Toxicity	High TPT	0.9972
Honey Bee Toxicity	High HBT	0.7042
Biodegradation	Ready biodegradable	0.8213
Acute Oral Toxicity	III	0.5617
Carcinogenicity (Three-class)	Non-required	0.5982

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.3861	LogS
Caco-2 Permeability	0.5117	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5176	LD50, mol/kg
Fish Toxicity	1.3090	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.0313	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Glycerolipids
Subclass	Triradylcglycerols
Intermediate Tree Nodes	Not available
Direct Parent	Triacylglycerols
Alternative Parents	Carboxylic acid esters Tricarboxylic acids and derivatives Fatty acid esters Hydrocarbon derivatives Organic oxides Carbonyl compounds Secondary alcohols
Molecular Framework	Aliphatic acyclic compounds
Substituents	Triacyl-sn-glycerol - Tricarboxylic acid or derivatives - Fatty acid ester - Fatty acyl - Secondary alcohol - Carboxylic acid ester - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.