BIS(METHOXYMETHYL)ETHYL MALEATE

Mainterm	BIS(METHOXYMETHYL)ETHYL MALEATE
CAS Reg.No.(or other ID)	102054-10-4
Regnum	175.320

From www.fda.gov

2D Structure
CID	87238723
IUPAC Name	bis(1-methoxypropan-2-yl) (Z)-but-2-enedioate
InChI	InChI=1S/C12H20O6/c1-9(7-15-3)17-11(13)5-6-12(14)18-10(2)8-16-4/h5-6,9-10H,7-8H2,1-4H3/b6-5-
InChI Key	GVTGUOINIMHIRT-WAYWQWQTSA-N
Canonical SMILES	CC(COC)OC(=O)C=CC(=O)OC(C)COC
Molecular Formula	C12H20O6
Wikipedia	bis(2-methoxy-1-methylethyl) maleate

From Pubchem

Property Name	Property Value
Molecular Weight	260.286
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	10
Complexity	258.0
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 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 A A A A C B S g g A I C C A A A B A C I A C D S C A A A A A A A A A A I C A A A A E A B B A A A I A A C E A A A A A A C I Y 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 = =
Topological Polar Surface Area	71.1
Monoisotopic Mass	260.126
Exact Mass	260.126
XLogP3	None
XLogP3-AA	0.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	18
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9447
Human Intestinal Absorption	HIA+	0.9603
Caco-2 Permeability	Caco2+	0.5614
P-glycoprotein Substrate	Non-substrate	0.6440
P-glycoprotein Inhibitor	Non-inhibitor	0.5532
P-glycoprotein Inhibitor	Non-inhibitor	0.5723
Renal Organic Cation Transporter	Non-inhibitor	0.9049
Distribution
Subcellular localization	Mitochondria	0.8005
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8626
CYP450 2D6 Substrate	Non-substrate	0.8873
CYP450 3A4 Substrate	Non-substrate	0.5510
CYP450 1A2 Inhibitor	Non-inhibitor	0.9048
CYP450 2C9 Inhibitor	Non-inhibitor	0.9106
CYP450 2D6 Inhibitor	Non-inhibitor	0.9513
CYP450 2C19 Inhibitor	Non-inhibitor	0.8955
CYP450 3A4 Inhibitor	Non-inhibitor	0.9173
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9215
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9543
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9558
AMES Toxicity	Non AMES toxic	0.5518
Carcinogens	Carcinogens	0.5341
Fish Toxicity	High FHMT	0.5355
Tetrahymena Pyriformis Toxicity	High TPT	0.5268
Honey Bee Toxicity	High HBT	0.7702
Biodegradation	Ready biodegradable	0.8193
Acute Oral Toxicity	III	0.6631
Carcinogenicity (Three-class)	Non-required	0.6442

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.5130	LogS
Caco-2 Permeability	0.8116	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7659	LD50, mol/kg
Fish Toxicity	1.0770	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.0599	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	Hydrocarbon derivatives Organic oxides Enoate esters Dicarboxylic acids and derivatives Carbonyl compounds Dialkyl ethers
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty acid ester - Dicarboxylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Ether - Dialkyl ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - 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.