POLY(ETHYLENE GLYCOL FUMARATE)

Mainterm	POLY(ETHYLENE GLYCOL FUMARATE)
CAS Reg.No.(or other ID)	27496-67-9
Regnum	175.105 175.300 175.320 177.1390 177.2420

From www.fda.gov

2D Structure
CID	6441490
IUPAC Name	(E)-but-2-enedioic acid;ethane-1,2-diol
InChI	InChI=1S/C4H4O4.C2H6O2/c5-3(6)1-2-4(7)8;3-1-2-4/h1-2H,(H,5,6)(H,7,8);3-4H,1-2H2/b2-1+;
InChI Key	MKEPGIQTWYTRIW-TYYBGVCCSA-N
Canonical SMILES	C(CO)O.C(=CC(=O)O)C(=O)O
Molecular Formula	C6H10O6

From Pubchem

Property Name	Property Value
Molecular Weight	178.14
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Complexity	125.0
CACTVS Substructure Key Fingerprint	A A A D c c B g 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 A g 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 F A A A A A A A E A A A A A A B E 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	115.0
Monoisotopic Mass	178.048
Exact Mass	178.048
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	2

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.6973
Human Intestinal Absorption	HIA+	0.5161
Caco-2 Permeability	Caco2-	0.7037
P-glycoprotein Substrate	Non-substrate	0.6641
P-glycoprotein Inhibitor	Non-inhibitor	0.9591
P-glycoprotein Inhibitor	Non-inhibitor	0.9673
Renal Organic Cation Transporter	Non-inhibitor	0.9404
Distribution
Subcellular localization	Mitochondria	0.7529
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8479
CYP450 2D6 Substrate	Non-substrate	0.8911
CYP450 3A4 Substrate	Non-substrate	0.7603
CYP450 1A2 Inhibitor	Non-inhibitor	0.8674
CYP450 2C9 Inhibitor	Non-inhibitor	0.9195
CYP450 2D6 Inhibitor	Non-inhibitor	0.9509
CYP450 2C19 Inhibitor	Non-inhibitor	0.9364
CYP450 3A4 Inhibitor	Non-inhibitor	0.9034
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9883
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9637
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9489
AMES Toxicity	Non AMES toxic	0.9278
Carcinogens	Non-carcinogens	0.7871
Fish Toxicity	High FHMT	0.7582
Tetrahymena Pyriformis Toxicity	Low TPT	0.8458
Honey Bee Toxicity	High HBT	0.5833
Biodegradation	Ready biodegradable	0.9218
Acute Oral Toxicity	III	0.8295
Carcinogenicity (Three-class)	Non-required	0.7669

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.2879	LogS
Caco-2 Permeability	-0.0686	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6736	LD50, mol/kg
Fish Toxicity	1.6246	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.4044	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Dicarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Dicarboxylic acids and derivatives
Alternative Parents	Carbonyl compounds Primary alcohols Hydrocarbon derivatives Unsaturated fatty acids Organic oxides Carboxylic acids 1,2-diols
Molecular Framework	Not available
Substituents	Fatty acyl - Fatty acid - Unsaturated fatty acid - Dicarboxylic acid or derivatives - 1,2-diol - 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 dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.