Acrylic copolymers (consisting of isooctyl acrylate

Mainterm	Acrylic copolymers (consisting of isooctyl acrylate
CAS Reg.No.(or other ID)	29590-42-9
Regnum

From www.fda.gov

2D Structure
CID	165746
IUPAC Name	6-methylheptyl prop-2-enoate
InChI	InChI=1S/C11H20O2/c1-4-11(12)13-9-7-5-6-8-10(2)3/h4,10H,1,5-9H2,2-3H3
InChI Key	DXPPIEDUBFUSEZ-UHFFFAOYSA-N
Canonical SMILES	CC(C)CCCCCOC(=O)C=C
Molecular Formula	C11H20O2
Wikipedia	isooctyl acrylate

From Pubchem

Property Name	Property Value
Molecular Weight	184.279
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	8
Complexity	150.0
CACTVS Substructure Key Fingerprint	A A A D c e B w M 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 D Q C 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 A A A A A E A A B A I A I A A C A A A E A A A A I I G A w G A M 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	26.3
Monoisotopic Mass	184.146
Exact Mass	184.146
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
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+	0.9830
Human Intestinal Absorption	HIA+	0.9872
Caco-2 Permeability	Caco2+	0.7318
P-glycoprotein Substrate	Non-substrate	0.6758
P-glycoprotein Inhibitor	Non-inhibitor	0.8324
P-glycoprotein Inhibitor	Non-inhibitor	0.7984
Renal Organic Cation Transporter	Non-inhibitor	0.8380
Distribution
Subcellular localization	Mitochondria	0.5528
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8563
CYP450 2D6 Substrate	Non-substrate	0.8787
CYP450 3A4 Substrate	Non-substrate	0.5581
CYP450 1A2 Inhibitor	Non-inhibitor	0.6188
CYP450 2C9 Inhibitor	Non-inhibitor	0.9244
CYP450 2D6 Inhibitor	Non-inhibitor	0.9493
CYP450 2C19 Inhibitor	Non-inhibitor	0.9237
CYP450 3A4 Inhibitor	Non-inhibitor	0.9287
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8851
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9242
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9115
AMES Toxicity	Non AMES toxic	0.9523
Carcinogens	Carcinogens	0.5258
Fish Toxicity	High FHMT	0.9938
Tetrahymena Pyriformis Toxicity	High TPT	0.9973
Honey Bee Toxicity	High HBT	0.7771
Biodegradation	Ready biodegradable	0.8336
Acute Oral Toxicity	III	0.8168
Carcinogenicity (Three-class)	Non-required	0.5941

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.5749	LogS
Caco-2 Permeability	1.2438	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6723	LD50, mol/kg
Fish Toxicity	-0.2403	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.9828	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Acrylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Acrylic acid esters
Alternative Parents	Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Enoate esters Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Acrylic acid ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - 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 acrylic acid esters. These are organic compounds containing and ester acrylic acid (CH2=CHC(=O)OH).