3-OXOTETRADECANOIC ACID GLYCERIDE

Mainterm	3-OXOTETRADECANOIC ACID GLYCERIDE
Doc Type	NUL
CAS Reg.No.(or other ID)	128331-49-7
Regnum

From www.fda.gov

2D Structure
CID	57347404
IUPAC Name	3-oxotetradecanoic acid;propane-1,2,3-triol
InChI	InChI=1S/C14H26O3.C3H8O3/c1-2-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17;4-1-3(6)2-5/h2-12H2,1H3,(H,16,17);3-6H,1-2H2
InChI Key	OBUIJXGSLHKGIH-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCC(=O)CC(=O)O.C(C(CO)O)O
Molecular Formula	C17H34O6

From Pubchem

Property Name	Property Value
Molecular Weight	334.453
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	14
Complexity	237.0
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 A g A I A I 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 I A A A A Q A A F I A A B 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	115.0
Monoisotopic Mass	334.236
Exact Mass	334.236
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	23
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	2

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB-	0.5193
Human Intestinal Absorption	HIA+	0.7126
Caco-2 Permeability	Caco2-	0.6784
P-glycoprotein Substrate	Substrate	0.6175
P-glycoprotein Inhibitor	Non-inhibitor	0.9381
P-glycoprotein Inhibitor	Non-inhibitor	0.8662
Renal Organic Cation Transporter	Non-inhibitor	0.9258
Distribution
Subcellular localization	Mitochondria	0.7716
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8559
CYP450 2D6 Substrate	Non-substrate	0.8443
CYP450 3A4 Substrate	Non-substrate	0.6555
CYP450 1A2 Inhibitor	Non-inhibitor	0.7087
CYP450 2C9 Inhibitor	Non-inhibitor	0.8600
CYP450 2D6 Inhibitor	Non-inhibitor	0.8868
CYP450 2C19 Inhibitor	Non-inhibitor	0.8812
CYP450 3A4 Inhibitor	Non-inhibitor	0.8148
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9783
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9624
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7215
AMES Toxicity	Non AMES toxic	0.9540
Carcinogens	Non-carcinogens	0.8497
Fish Toxicity	High FHMT	0.8853
Tetrahymena Pyriformis Toxicity	High TPT	0.9871
Honey Bee Toxicity	High HBT	0.5546
Biodegradation	Ready biodegradable	0.9608
Acute Oral Toxicity	IV	0.5803
Carcinogenicity (Three-class)	Non-required	0.7354

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.5832	LogS
Caco-2 Permeability	-0.2614	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.0652	LD50, mol/kg
Fish Toxicity	2.5498	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8398	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acids and conjugates
Intermediate Tree Nodes	Not available
Direct Parent	Long-chain fatty acids
Alternative Parents	Keto fatty acids Organic oxides 1,3-dicarbonyl compounds Beta-hydroxy ketones Primary alcohols Hydrocarbon derivatives Beta-keto acids and derivatives Monocarboxylic acids and derivatives Sugar alcohols Carboxylic acids Secondary alcohols 1,2-diols
Molecular Framework	Not available
Substituents	Long-chain fatty acid - Beta-keto acid - Keto fatty acid - Beta-hydroxy ketone - Keto acid - 1,3-dicarbonyl compound - Sugar alcohol - 1,2-diol - Secondary alcohol - Ketone - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Polyol - Primary alcohol - Alcohol - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organooxygen compound - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.