STEARYL-2-LACTYLIC ACID

From www.fda.gov

2D Structure
CID	22038
IUPAC Name	2-(2-octadecanoyloxypropanoyloxy)propanoic acid
InChI	InChI=1S/C24H44O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27/h20-21H,4-19H2,1-3H3,(H,26,27)
InChI Key	KHICUSAUSRBPJT-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)O
Molecular Formula	C21H39O4Na; C19H35O4Na (major components)
Wikipedia	sodium stearoyl lactylate

From Pubchem

Property Name	Property Value
Molecular Weight	428.61
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	22
Complexity	463.0
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 I A A A A A A A A A A A F A A A A B A B I A A A Q C Q A A E 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	89.9
Monoisotopic Mass	428.314
Exact Mass	428.314
XLogP3	None
XLogP3-AA	8.8
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	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9525
Human Intestinal Absorption	HIA+	0.8828
Caco-2 Permeability	Caco2+	0.6167
P-glycoprotein Substrate	Non-substrate	0.6100
P-glycoprotein Inhibitor	Non-inhibitor	0.7376
P-glycoprotein Inhibitor	Inhibitor	0.6949
Renal Organic Cation Transporter	Non-inhibitor	0.9312
Distribution
Subcellular localization	Mitochondria	0.7967
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8569
CYP450 2D6 Substrate	Non-substrate	0.8942
CYP450 3A4 Substrate	Non-substrate	0.5761
CYP450 1A2 Inhibitor	Non-inhibitor	0.8325
CYP450 2C9 Inhibitor	Non-inhibitor	0.8973
CYP450 2D6 Inhibitor	Non-inhibitor	0.9361
CYP450 2C19 Inhibitor	Non-inhibitor	0.9073
CYP450 3A4 Inhibitor	Non-inhibitor	0.8591
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9603
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9580
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8124
AMES Toxicity	Non AMES toxic	0.8958
Carcinogens	Non-carcinogens	0.5701
Fish Toxicity	High FHMT	0.8974
Tetrahymena Pyriformis Toxicity	High TPT	0.9914
Honey Bee Toxicity	High HBT	0.7272
Biodegradation	Ready biodegradable	0.8621
Acute Oral Toxicity	III	0.8249
Carcinogenicity (Three-class)	Non-required	0.7331

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.1703	LogS
Caco-2 Permeability	0.4212	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6713	LD50, mol/kg
Fish Toxicity	1.1353	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.2480	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Tricarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Tricarboxylic acids and derivatives
Alternative Parents	Carboxylic acid esters Fatty acid esters Carboxylic acids Hydrocarbon derivatives Organic oxides Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Tricarboxylic acid or derivatives - Fatty acid ester - Fatty acyl - Carboxylic acid ester - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.