LARD MONOGLYCERIDES

From www.fda.gov

2D Structure
CID	3085226
IUPAC Name	1,2,3-trihydroxypropyl octadecanoate
InChI	InChI=1S/C21H42O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)26-21(25)19(23)18-22/h19,21-23,25H,2-18H2,1H3
InChI Key	VWBHJJNWHBJGKS-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCCCCCCC(=O)OC(C(CO)O)O
Molecular Formula	C21H42O5

From Pubchem

Property Name	Property Value
Molecular Weight	374.562
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	20
Complexity	309.0
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 w g A M 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 R E B I A A A A C Q A A F A A A H 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	87.0
Monoisotopic Mass	374.303
Exact Mass	374.303
XLogP3	None
XLogP3-AA	6.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	26
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+	0.5815
Human Intestinal Absorption	HIA+	0.8382
Caco-2 Permeability	Caco2-	0.6448
P-glycoprotein Substrate	Substrate	0.6029
P-glycoprotein Inhibitor	Non-inhibitor	0.9022
P-glycoprotein Inhibitor	Non-inhibitor	0.7457
Renal Organic Cation Transporter	Non-inhibitor	0.9218
Distribution
Subcellular localization	Mitochondria	0.7963
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8503
CYP450 2D6 Substrate	Non-substrate	0.8443
CYP450 3A4 Substrate	Non-substrate	0.6143
CYP450 1A2 Inhibitor	Non-inhibitor	0.6077
CYP450 2C9 Inhibitor	Non-inhibitor	0.8177
CYP450 2D6 Inhibitor	Non-inhibitor	0.8613
CYP450 2C19 Inhibitor	Non-inhibitor	0.8563
CYP450 3A4 Inhibitor	Non-inhibitor	0.8299
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9279
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9777
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6344
AMES Toxicity	Non AMES toxic	0.9449
Carcinogens	Non-carcinogens	0.8425
Fish Toxicity	High FHMT	0.8183
Tetrahymena Pyriformis Toxicity	High TPT	0.9905
Honey Bee Toxicity	High HBT	0.6449
Biodegradation	Ready biodegradable	0.9775
Acute Oral Toxicity	IV	0.7501
Carcinogenicity (Three-class)	Non-required	0.7614

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.8207	LogS
Caco-2 Permeability	-0.1766	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	0.8573	LD50, mol/kg
Fish Toxicity	2.5416	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.0331	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 Hemiacetals Monocarboxylic acids and derivatives Primary alcohols Hydrocarbon derivatives Organic oxides Carbonyl compounds Secondary alcohols 1,2-diols
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty acid ester - 1,2-diol - Carboxylic acid ester - Secondary alcohol - Hemiacetal - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Polyol - Primary alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Alcohol - Organooxygen compound - 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.