GLYCERYL LACTOOLEATE

From www.fda.gov

2D Structure
CID	6435858
IUPAC Name	2-[3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]propanoic acid
InChI	InChI=1S/C24H44O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)30-22(19-25)20-29-21(2)24(27)28/h10-11,21-22,25H,3-9,12-20H2,1-2H3,(H,27,28)/b11-10-
InChI Key	KOLAFJFESDNVMY-KHPPLWFESA-N
Canonical SMILES	CCCCCCCCC=CCCCCCCCC(=O)OC(CO)COC(C)C(=O)O
Molecular Formula	C24H44O6

From Pubchem

Property Name	Property Value
Molecular Weight	428.61
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	22
Complexity	449.0
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 C I A C D S C A I A A A A g A A A I C A F A A A g B E B I A A Q Q C Q A A F g 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	93.1
Monoisotopic Mass	428.314
Exact Mass	428.314
XLogP3	None
XLogP3-AA	6.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	30
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
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+	0.8874
Human Intestinal Absorption	HIA+	0.9195
Caco-2 Permeability	Caco2-	0.5183
P-glycoprotein Substrate	Substrate	0.5793
P-glycoprotein Inhibitor	Non-inhibitor	0.8175
P-glycoprotein Inhibitor	Inhibitor	0.5833
Renal Organic Cation Transporter	Non-inhibitor	0.8797
Distribution
Subcellular localization	Mitochondria	0.8445
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8753
CYP450 2D6 Substrate	Non-substrate	0.8621
CYP450 3A4 Substrate	Non-substrate	0.5866
CYP450 1A2 Inhibitor	Non-inhibitor	0.7636
CYP450 2C9 Inhibitor	Non-inhibitor	0.8581
CYP450 2D6 Inhibitor	Non-inhibitor	0.8880
CYP450 2C19 Inhibitor	Non-inhibitor	0.8552
CYP450 3A4 Inhibitor	Non-inhibitor	0.6535
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8798
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9592
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7382
AMES Toxicity	Non AMES toxic	0.8284
Carcinogens	Non-carcinogens	0.7295
Fish Toxicity	High FHMT	0.9406
Tetrahymena Pyriformis Toxicity	High TPT	0.9978
Honey Bee Toxicity	High HBT	0.6758
Biodegradation	Ready biodegradable	0.8142
Acute Oral Toxicity	IV	0.4933
Carcinogenicity (Three-class)	Non-required	0.6872

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.0011	LogS
Caco-2 Permeability	0.3105	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6652	LD50, mol/kg
Fish Toxicity	1.7938	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.9006	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acid esters
Intermediate Tree Nodes	Not available
Direct Parent	Fatty acid esters
Alternative Parents	Carboxylic acid esters Carboxylic acids Primary alcohols Hydrocarbon derivatives Organic oxides Dicarboxylic acids and derivatives Glycerol ethers Carbonyl compounds Dialkyl ethers
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty acid ester - Glycerol ether - Glycerolipid - Dicarboxylic acid or derivatives - Carboxylic acid ester - Ether - Dialkyl ether - Carboxylic acid - Carboxylic acid derivative - Primary alcohol - Organooxygen compound - Organic oxide - Organic oxygen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.