GLYCERYL BEHENATE

From www.fda.gov

2D Structure
CID	5362585
IUPAC Name	2,3-dihydroxypropyl docosanoate
InChI	InChI=1S/C25H50O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)29-23-24(27)22-26/h24,26-27H,2-23H2,1H3
InChI Key	OKMWKBLSFKFYGZ-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)O
Molecular Formula	C25H50O4
Wikipedia	Glyceryl behenate

From Pubchem

Property Name	Property Value
Molecular Weight	414.671
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	24
Complexity	333.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 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 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 C Q 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	66.8
Monoisotopic Mass	414.371
Exact Mass	414.371
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	29
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+	0.5794
Human Intestinal Absorption	HIA+	0.9310
Caco-2 Permeability	Caco2-	0.6062
P-glycoprotein Substrate	Substrate	0.6014
P-glycoprotein Inhibitor	Non-inhibitor	0.8441
P-glycoprotein Inhibitor	Non-inhibitor	0.7798
Renal Organic Cation Transporter	Non-inhibitor	0.9135
Distribution
Subcellular localization	Mitochondria	0.7898
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8889
CYP450 2D6 Substrate	Non-substrate	0.8304
CYP450 3A4 Substrate	Non-substrate	0.6858
CYP450 1A2 Inhibitor	Non-inhibitor	0.6657
CYP450 2C9 Inhibitor	Non-inhibitor	0.8948
CYP450 2D6 Inhibitor	Non-inhibitor	0.9128
CYP450 2C19 Inhibitor	Non-inhibitor	0.8693
CYP450 3A4 Inhibitor	Non-inhibitor	0.8425
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9642
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9652
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6466
AMES Toxicity	Non AMES toxic	0.9132
Carcinogens	Non-carcinogens	0.7897
Fish Toxicity	High FHMT	0.8950
Tetrahymena Pyriformis Toxicity	High TPT	0.9891
Honey Bee Toxicity	High HBT	0.6262
Biodegradation	Ready biodegradable	0.9480
Acute Oral Toxicity	IV	0.6566
Carcinogenicity (Three-class)	Non-required	0.7095

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.0181	LogS
Caco-2 Permeability	0.0083	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	0.8172	LD50, mol/kg
Fish Toxicity	2.5412	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8291	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Glycerolipids
Subclass	Monoradylglycerols
Intermediate Tree Nodes	Monoacylglycerols
Direct Parent	1-monoacylglycerols
Alternative Parents	Carboxylic acid esters Organic oxides Fatty acid esters Primary alcohols Hydrocarbon derivatives Monocarboxylic acids and derivatives Carbonyl compounds Secondary alcohols 1,2-diols
Molecular Framework	Aliphatic acyclic compounds
Substituents	1-acyl-sn-glycerol - Fatty acid ester - Fatty acyl - 1,2-diol - Carboxylic acid ester - Secondary alcohol - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Primary alcohol - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Alcohol - Organic oxide - Organooxygen compound - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as 1-monoacylglycerols. These are monoacylglycerols containing a glycerol acylated at the 1-position.