STEARYL MONOGLYCERIDYL CITRATE

Mainterm	STEARYL MONOGLYCERIDYL CITRATE
Doc Type	ASP
CAS Reg.No.(or other ID)	55840-13-6
Regnum	172.755

From www.fda.gov

2D Structure
CID	62110
IUPAC Name	3-(carboxymethyl)-3-hydroxypentanedioic acid;octadecanoic acid;propane-1,2,3-triol
InChI	InChI=1S/C18H36O2.C7H10O7.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-4(9)1-7(14,2-5(10)11)3-6(12)13;4-1-3(6)2-5/h2-17H2,1H3,(H,19,20);14H,1-3H2,(H,8,9)(H,10,11)(H,12,13);3-6H,1-2H2
InChI Key	HFJHNGKIVAKCIW-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCCCCCCCC(=O)O.C(C(CO)O)O.C(C(=O)O)C(CC(=O)O)(CC(=O)O)O
Molecular Formula	C28H54O12

From Pubchem

Property Name	Property Value
Molecular Weight	582.728
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	24
Complexity	443.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 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 D F S g g A I C C A A A A 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 Y A A A A A Q A A F I A A B A A G I 7 q C K 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	230.0
Monoisotopic Mass	582.362
Exact Mass	582.362
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	40
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	3

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.7165
Human Intestinal Absorption	HIA+	0.6530
Caco-2 Permeability	Caco2-	0.6691
P-glycoprotein Substrate	Substrate	0.6863
P-glycoprotein Inhibitor	Non-inhibitor	0.9245
P-glycoprotein Inhibitor	Non-inhibitor	0.8634
Renal Organic Cation Transporter	Non-inhibitor	0.9260
Distribution
Subcellular localization	Mitochondria	0.7851
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8586
CYP450 2D6 Substrate	Non-substrate	0.8525
CYP450 3A4 Substrate	Non-substrate	0.6089
CYP450 1A2 Inhibitor	Non-inhibitor	0.6839
CYP450 2C9 Inhibitor	Non-inhibitor	0.8322
CYP450 2D6 Inhibitor	Non-inhibitor	0.9019
CYP450 2C19 Inhibitor	Non-inhibitor	0.8706
CYP450 3A4 Inhibitor	Non-inhibitor	0.8236
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9772
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9824
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6944
AMES Toxicity	Non AMES toxic	0.9494
Carcinogens	Non-carcinogens	0.8320
Fish Toxicity	High FHMT	0.8117
Tetrahymena Pyriformis Toxicity	High TPT	0.9788
Honey Bee Toxicity	High HBT	0.5786
Biodegradation	Ready biodegradable	0.7804
Acute Oral Toxicity	IV	0.5540
Carcinogenicity (Three-class)	Non-required	0.7108

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.3984	LogS
Caco-2 Permeability	-0.1894	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.1305	LD50, mol/kg
Fish Toxicity	2.6964	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6674	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	Carbonyl compounds Primary alcohols Hydrocarbon derivatives Organic oxides Sugar alcohols Polyols Carboxylic acids Secondary alcohols Tertiary alcohols
Molecular Framework	Not available
Substituents	Tricarboxylic acid or derivatives - Sugar alcohol - Tertiary alcohol - Secondary alcohol - Polyol - Carboxylic acid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - 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.