GLYCERYL PALMITOSTEARATE

From www.fda.gov

2D Structure
CID	114690
IUPAC Name	hexadecanoic acid;octadecanoic acid;propane-1,2,3-triol
InChI	InChI=1S/C18H36O2.C16H32O2.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;4-1-3(6)2-5/h2-17H2,1H3,(H,19,20);2-15H2,1H3,(H,17,18);3-6H,1-2H2
InChI Key	FETSQPAGYOVAQU-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCC(=O)O.C(C(CO)O)O
Molecular Formula	C37H76O7

From Pubchem

Property Name	Property Value
Molecular Weight	633.008
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	32
Complexity	405.0
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 A g 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 B E B I A A A A A Q A A F A A A B 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	135.0
Monoisotopic Mass	632.559
Exact Mass	632.559
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	44
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	3

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.5616
Human Intestinal Absorption	HIA+	0.6587
Caco-2 Permeability	Caco2-	0.6510
P-glycoprotein Substrate	Substrate	0.6177
P-glycoprotein Inhibitor	Non-inhibitor	0.9434
P-glycoprotein Inhibitor	Non-inhibitor	0.8547
Renal Organic Cation Transporter	Non-inhibitor	0.9336
Distribution
Subcellular localization	Mitochondria	0.7895
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8794
CYP450 2D6 Substrate	Non-substrate	0.8488
CYP450 3A4 Substrate	Non-substrate	0.6213
CYP450 1A2 Inhibitor	Non-inhibitor	0.7549
CYP450 2C9 Inhibitor	Non-inhibitor	0.8299
CYP450 2D6 Inhibitor	Non-inhibitor	0.8877
CYP450 2C19 Inhibitor	Non-inhibitor	0.8787
CYP450 3A4 Inhibitor	Non-inhibitor	0.7374
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9756
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9720
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7214
AMES Toxicity	Non AMES toxic	0.9532
Carcinogens	Non-carcinogens	0.8262
Fish Toxicity	High FHMT	0.8795
Tetrahymena Pyriformis Toxicity	High TPT	0.9932
Honey Bee Toxicity	High HBT	0.5700
Biodegradation	Ready biodegradable	0.9391
Acute Oral Toxicity	III	0.4963
Carcinogenicity (Three-class)	Non-required	0.7491

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.2191	LogS
Caco-2 Permeability	-0.1965	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.3584	LD50, mol/kg
Fish Toxicity	2.5107	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7013	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acids and conjugates
Intermediate Tree Nodes	Not available
Direct Parent	Long-chain fatty acids
Alternative Parents	Monocarboxylic acids and derivatives Carbonyl compounds Primary alcohols Hydrocarbon derivatives Straight chain fatty acids Organic oxides Sugar alcohols Polyols Carboxylic acids Secondary alcohols
Molecular Framework	Not available
Substituents	Long-chain fatty acid - Straight chain fatty acid - Sugar alcohol - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Polyol - Organooxygen compound - Carbonyl group - Organic oxygen compound - Alcohol - Primary alcohol - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.