ACETOSTEARIN

From www.fda.gov

2D Structure
CID	314293
IUPAC Name	(3-acetyloxy-2-hydroxypropyl) octadecanoate
InChI	InChI=1S/C23H44O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)28-20-22(25)19-27-21(2)24/h22,25H,3-20H2,1-2H3
InChI Key	RGGBUUSHDAWGIN-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C)O
Molecular Formula	C23H44O5
Wikipedia	1-acetyl-3-monostearin

From Pubchem

Property Name	Property Value
Molecular Weight	400.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	22
Complexity	370.0
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 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	72.8
Monoisotopic Mass	400.319
Exact Mass	400.319
XLogP3	None
XLogP3-AA	7.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	28
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+	0.9324
Human Intestinal Absorption	HIA+	0.9000
Caco-2 Permeability	Caco2+	0.5400
P-glycoprotein Substrate	Substrate	0.5000
P-glycoprotein Inhibitor	Non-inhibitor	0.7341
P-glycoprotein Inhibitor	Non-inhibitor	0.5787
Renal Organic Cation Transporter	Non-inhibitor	0.8972
Distribution
Subcellular localization	Mitochondria	0.8324
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8903
CYP450 2D6 Substrate	Non-substrate	0.8799
CYP450 3A4 Substrate	Non-substrate	0.6236
CYP450 1A2 Inhibitor	Non-inhibitor	0.8992
CYP450 2C9 Inhibitor	Non-inhibitor	0.9072
CYP450 2D6 Inhibitor	Non-inhibitor	0.9287
CYP450 2C19 Inhibitor	Non-inhibitor	0.8903
CYP450 3A4 Inhibitor	Non-inhibitor	0.8513
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9613
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9648
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7843
AMES Toxicity	Non AMES toxic	0.8373
Carcinogens	Non-carcinogens	0.6478
Fish Toxicity	High FHMT	0.8895
Tetrahymena Pyriformis Toxicity	High TPT	0.9971
Honey Bee Toxicity	High HBT	0.6560
Biodegradation	Ready biodegradable	0.9074
Acute Oral Toxicity	IV	0.5000
Carcinogenicity (Three-class)	Non-required	0.6804

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.0221	LogS
Caco-2 Permeability	0.4719	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.4147	LD50, mol/kg
Fish Toxicity	1.5066	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8411	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Glycerolipids
Subclass	Diradylglycerols
Intermediate Tree Nodes	Diacylglycerols
Direct Parent	1,3-diacylglycerols
Alternative Parents	Carboxylic acid esters Fatty acid esters Hydrocarbon derivatives Organic oxides Dicarboxylic acids and derivatives Carbonyl compounds Secondary alcohols
Molecular Framework	Aliphatic acyclic compounds
Substituents	1,3-acyl-sn-glycerol - Fatty acid ester - Fatty acyl - Dicarboxylic acid or derivatives - 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 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3.