Copolymer of monoacryloxyethyl succinate (MAES

Mainterm	Copolymer of monoacryloxyethyl succinate (MAES
CAS Reg.No.(or other ID)	50940-49-3
Regnum

From www.fda.gov

2D Structure
CID	175956
IUPAC Name	4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid
InChI	InChI=1S/C9H12O6/c1-2-8(12)14-5-6-15-9(13)4-3-7(10)11/h2H,1,3-6H2,(H,10,11)
InChI Key	UZDMJPAQQFSMMV-UHFFFAOYSA-N
Canonical SMILES	C=CC(=O)OCCOC(=O)CCC(=O)O
Molecular Formula	C9H12O6
Wikipedia	monoacryloyloxyethyl succinate

From Pubchem

Property Name	Property Value
Molecular Weight	216.189
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Complexity	257.0
CACTVS Substructure Key Fingerprint	A A A D c c 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 C A A A C A C g g A I A C A A A B g C I A C D S C A A A A A A A A A A I A A E A A E A B B B A A I A A C Q A A E A A A C I I B D 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	89.9
Monoisotopic Mass	216.063
Exact Mass	216.063
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	15
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	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.8372
Human Intestinal Absorption	HIA+	0.6249
Caco-2 Permeability	Caco2-	0.5710
P-glycoprotein Substrate	Non-substrate	0.6621
P-glycoprotein Inhibitor	Non-inhibitor	0.7747
P-glycoprotein Inhibitor	Non-inhibitor	0.7202
Renal Organic Cation Transporter	Non-inhibitor	0.8904
Distribution
Subcellular localization	Mitochondria	0.8734
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8870
CYP450 2D6 Substrate	Non-substrate	0.8887
CYP450 3A4 Substrate	Non-substrate	0.7313
CYP450 1A2 Inhibitor	Non-inhibitor	0.9155
CYP450 2C9 Inhibitor	Non-inhibitor	0.8865
CYP450 2D6 Inhibitor	Non-inhibitor	0.9538
CYP450 2C19 Inhibitor	Non-inhibitor	0.9094
CYP450 3A4 Inhibitor	Non-inhibitor	0.8456
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9798
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9420
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9336
AMES Toxicity	Non AMES toxic	0.8908
Carcinogens	Non-carcinogens	0.8094
Fish Toxicity	High FHMT	0.9838
Tetrahymena Pyriformis Toxicity	High TPT	0.9969
Honey Bee Toxicity	High HBT	0.7011
Biodegradation	Ready biodegradable	0.7958
Acute Oral Toxicity	III	0.8687
Carcinogenicity (Three-class)	Non-required	0.7220

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.4537	LogS
Caco-2 Permeability	0.3984	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3001	LD50, mol/kg
Fish Toxicity	0.8950	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.9532	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	Fatty acid esters Carbonyl compounds Hydrocarbon derivatives Acrylic acid esters Organic oxides Enoate esters Carboxylic acids
Molecular Framework	Aliphatic acyclic compounds
Substituents	Tricarboxylic acid or derivatives - Fatty acid ester - Acrylic acid ester - Fatty acyl - Acrylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Carboxylic acid - 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 tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.