POLY(BUTYL MALEATE-CO-VINYL CHLORIDE)

Mainterm	POLY(BUTYL MALEATE-CO-VINYL CHLORIDE)
CAS Reg.No.(or other ID)	28476-83-7
Regnum	175.105 175.300 176.170 176.180

From www.fda.gov

2D Structure
CID	6441497
IUPAC Name	chloroethene;dibutyl (Z)-but-2-enedioate
InChI	InChI=1S/C12H20O4.C2H3Cl/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2;1-2-3/h7-8H,3-6,9-10H2,1-2H3;2H,1H2/b8-7-;
InChI Key	TVYGPIVEDSXWTI-CFYXSCKTSA-N
Canonical SMILES	CCCCOC(=O)C=CC(=O)OCCCC.C=CCl
Molecular Formula	C14H23ClO4

From Pubchem

Property Name	Property Value
Molecular Weight	290.784
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	10
Complexity	219.0
CACTVS Substructure Key Fingerprint	A A A D c e B w O A A E 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 I A A A A A C A O g g E 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 A B A A A I A A C E A A E A A A A 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	52.6
Monoisotopic Mass	290.128
Exact Mass	290.128
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	19
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+	0.9575
Human Intestinal Absorption	HIA+	0.9830
Caco-2 Permeability	Caco2+	0.6160
P-glycoprotein Substrate	Non-substrate	0.6558
P-glycoprotein Inhibitor	Non-inhibitor	0.8072
P-glycoprotein Inhibitor	Non-inhibitor	0.9528
Renal Organic Cation Transporter	Non-inhibitor	0.9019
Distribution
Subcellular localization	Mitochondria	0.7313
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8382
CYP450 2D6 Substrate	Non-substrate	0.8810
CYP450 3A4 Substrate	Non-substrate	0.5754
CYP450 1A2 Inhibitor	Non-inhibitor	0.6821
CYP450 2C9 Inhibitor	Non-inhibitor	0.8259
CYP450 2D6 Inhibitor	Non-inhibitor	0.9210
CYP450 2C19 Inhibitor	Non-inhibitor	0.7097
CYP450 3A4 Inhibitor	Non-inhibitor	0.7239
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8732
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9426
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9605
AMES Toxicity	Non AMES toxic	0.8283
Carcinogens	Carcinogens	0.6371
Fish Toxicity	High FHMT	0.9908
Tetrahymena Pyriformis Toxicity	High TPT	0.9959
Honey Bee Toxicity	High HBT	0.7401
Biodegradation	Ready biodegradable	0.7096
Acute Oral Toxicity	III	0.4305
Carcinogenicity (Three-class)	Non-required	0.6271

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.2429	LogS
Caco-2 Permeability	0.9221	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3232	LD50, mol/kg
Fish Toxicity	-0.6935	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.2445	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	Chloroalkenes Hydrocarbon derivatives Vinyl chlorides Organic oxides Enoate esters Dicarboxylic acids and derivatives Carbonyl compounds Organochlorides
Molecular Framework	Not available
Substituents	Fatty acid ester - Dicarboxylic acid or derivatives - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Carboxylic acid derivative - Vinyl chloride - Vinyl halide - Chloroalkene - Haloalkene - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Organic oxygen compound - Organic oxide - 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.