ETHYL LEVULINATE PROPYLENEGLYCOL KETAL

Mainterm	ETHYL LEVULINATE PROPYLENEGLYCOL KETAL
Doc Type	EAF
CAS Reg.No.(or other ID)	5413-49-0
Regnum

From www.fda.gov

2D Structure
CID	221634
IUPAC Name	ethyl 3-(2,4-dimethyl-1,3-dioxolan-2-yl)propanoate
InChI	InChI=1S/C10H18O4/c1-4-12-9(11)5-6-10(3)13-7-8(2)14-10/h8H,4-7H2,1-3H3
InChI Key	IAZAUEBWBHMDGV-UHFFFAOYSA-N
Canonical SMILES	CCOC(=O)CCC1(OCC(O1)C)C
Molecular Formula	C10H18O4
Wikipedia	ethyl levulinate propyleneglycol ketal

From Pubchem

Property Name	Property Value
Molecular Weight	202.25
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Complexity	204.0
CACTVS Substructure Key Fingerprint	A A A D c e B w O A A A A A A A A A A A A A A A A A A A A S 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 A A A A C B S g g A I C C A A A B A 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 A B I A A A A i A A A E A A A G A A D 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 A A A A = =
Topological Polar Surface Area	44.8
Monoisotopic Mass	202.121
Exact Mass	202.121
XLogP3	None
XLogP3-AA	1.0
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
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+	0.9651
Human Intestinal Absorption	HIA+	0.9503
Caco-2 Permeability	Caco2+	0.5710
P-glycoprotein Substrate	Non-substrate	0.5359
P-glycoprotein Inhibitor	Non-inhibitor	0.5670
P-glycoprotein Inhibitor	Inhibitor	0.6428
Renal Organic Cation Transporter	Non-inhibitor	0.8333
Distribution
Subcellular localization	Mitochondria	0.7041
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8895
CYP450 2D6 Substrate	Non-substrate	0.8427
CYP450 3A4 Substrate	Non-substrate	0.5101
CYP450 1A2 Inhibitor	Non-inhibitor	0.8381
CYP450 2C9 Inhibitor	Non-inhibitor	0.8106
CYP450 2D6 Inhibitor	Non-inhibitor	0.9055
CYP450 2C19 Inhibitor	Non-inhibitor	0.8114
CYP450 3A4 Inhibitor	Non-inhibitor	0.7625
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7743
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9791
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7483
AMES Toxicity	Non AMES toxic	0.8029
Carcinogens	Non-carcinogens	0.7586
Fish Toxicity	High FHMT	0.6505
Tetrahymena Pyriformis Toxicity	High TPT	0.9977
Honey Bee Toxicity	High HBT	0.7375
Biodegradation	Not ready biodegradable	0.6100
Acute Oral Toxicity	III	0.8262
Carcinogenicity (Three-class)	Non-required	0.5670

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.8763	LogS
Caco-2 Permeability	0.7603	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5968	LD50, mol/kg
Fish Toxicity	1.5054	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.9925	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 Monocarboxylic acids and derivatives Hydrocarbon derivatives 1,3-dioxolanes Ketals Organic oxides Oxacyclic compounds Carbonyl compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Ketal - Fatty acid ester - Meta-dioxolane - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic 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.