CASTOR OIL, HYDROGENATED

From www.fda.gov

2D Structure
CID	25100
IUPAC Name	2,3-bis(12-hydroxyoctadecanoyloxy)propyl 12-hydroxyoctadecanoate
InChI	InChI=1S/C57H110O9/c1-4-7-10-31-40-51(58)43-34-25-19-13-16-22-28-37-46-55(61)64-49-54(66-57(63)48-39-30-24-18-15-21-27-36-45-53(60)42-33-12-9-6-3)50-65-56(62)47-38-29-23-17-14-20-26-35-44-52(59)41-32-11-8-5-2/h51-54,58-60H,4-50H2,1-3H3
InChI Key	WCOXQTXVACYMLM-UHFFFAOYSA-N
Canonical SMILES	CCCCCCC(CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC(CCCCCC)O)OC(=O)CCCCCCCCCCC(CCCCCC)O)O
Molecular Formula	C57H110O9

From Pubchem

Property Name	Property Value
Molecular Weight	939.498
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	56
Complexity	983.0
CACTVS Substructure Key Fingerprint	A A A D c f B 8 P 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 C 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	140.0
Monoisotopic Mass	938.815
Exact Mass	938.815
XLogP3	None
XLogP3-AA	19.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	66
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	3
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+	0.8261
Human Intestinal Absorption	HIA+	0.8061
Caco-2 Permeability	Caco2-	0.5601
P-glycoprotein Substrate	Substrate	0.6144
P-glycoprotein Inhibitor	Non-inhibitor	0.8031
P-glycoprotein Inhibitor	Inhibitor	0.7261
Renal Organic Cation Transporter	Non-inhibitor	0.9109
Distribution
Subcellular localization	Mitochondria	0.8524
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8900
CYP450 2D6 Substrate	Non-substrate	0.8717
CYP450 3A4 Substrate	Non-substrate	0.5592
CYP450 1A2 Inhibitor	Non-inhibitor	0.8334
CYP450 2C9 Inhibitor	Non-inhibitor	0.8828
CYP450 2D6 Inhibitor	Non-inhibitor	0.9314
CYP450 2C19 Inhibitor	Non-inhibitor	0.8596
CYP450 3A4 Inhibitor	Non-inhibitor	0.7155
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9464
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9751
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7016
AMES Toxicity	Non AMES toxic	0.7972
Carcinogens	Non-carcinogens	0.7297
Fish Toxicity	High FHMT	0.9004
Tetrahymena Pyriformis Toxicity	High TPT	0.9991
Honey Bee Toxicity	High HBT	0.6566
Biodegradation	Ready biodegradable	0.6836
Acute Oral Toxicity	IV	0.5510
Carcinogenicity (Three-class)	Non-required	0.6541

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.0352	LogS
Caco-2 Permeability	0.4287	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5096	LD50, mol/kg
Fish Toxicity	2.0256	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.9281	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Glycerolipids
Subclass	Triradylcglycerols
Intermediate Tree Nodes	Not available
Direct Parent	Triacylglycerols
Alternative Parents	Carboxylic acid esters Tricarboxylic acids and derivatives Fatty acid esters Hydrocarbon derivatives Organic oxides Fatty alcohols Carbonyl compounds Secondary alcohols
Molecular Framework	Aliphatic acyclic compounds
Substituents	Triacyl-sn-glycerol - Tricarboxylic acid or derivatives - Fatty alcohol - Fatty acid ester - Fatty acyl - 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 triacylglycerols. These are glycerides consisting of three fatty acid chains covalently bonded to a glycerol molecule through ester linkages.