POLY(ISOBUTENE)/MALEIC ANHYDRIDE ADDUCT

Mainterm	POLY(ISOBUTENE)/MALEIC ANHYDRIDE ADDUCT
CAS Reg.No.(or other ID)	67762-77-0
Regnum	176.170

From www.fda.gov

2D Structure
CID	225375
IUPAC Name	3-(2-methylprop-2-enyl)oxolane-2,5-dione
InChI	InChI=1S/C8H10O3/c1-5(2)3-6-4-7(9)11-8(6)10/h6H,1,3-4H2,2H3
InChI Key	ANPMHDUGFOMMJJ-UHFFFAOYSA-N
Canonical SMILES	CC(=C)CC1CC(=O)OC1=O
Molecular Formula	C8H10O3

From Pubchem

Property Name	Property Value
Molecular Weight	154.165
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Complexity	217.0
CACTVS Substructure Key Fingerprint	A A A D c c B w M A A A A A A A A A A A A A A A A A A A A S 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 A g A A C C A A A B A C I A g D S C A A A A A A g A A A A A A E A A A g A A B I A A Q A C A A A E g A A A A A G L S A A 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 = =
Topological Polar Surface Area	43.4
Monoisotopic Mass	154.063
Exact Mass	154.063
XLogP3	None
XLogP3-AA	1.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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+	0.9761
Human Intestinal Absorption	HIA+	0.9858
Caco-2 Permeability	Caco2+	0.5752
P-glycoprotein Substrate	Non-substrate	0.7061
P-glycoprotein Inhibitor	Inhibitor	0.5226
P-glycoprotein Inhibitor	Non-inhibitor	0.9581
Renal Organic Cation Transporter	Non-inhibitor	0.8775
Distribution
Subcellular localization	Mitochondria	0.6021
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8457
CYP450 2D6 Substrate	Non-substrate	0.8748
CYP450 3A4 Substrate	Non-substrate	0.6446
CYP450 1A2 Inhibitor	Non-inhibitor	0.7227
CYP450 2C9 Inhibitor	Non-inhibitor	0.8662
CYP450 2D6 Inhibitor	Non-inhibitor	0.9540
CYP450 2C19 Inhibitor	Non-inhibitor	0.7521
CYP450 3A4 Inhibitor	Non-inhibitor	0.9237
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8492
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8714
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9795
AMES Toxicity	Non AMES toxic	0.7597
Carcinogens	Non-carcinogens	0.8366
Fish Toxicity	High FHMT	0.9572
Tetrahymena Pyriformis Toxicity	High TPT	0.7521
Honey Bee Toxicity	High HBT	0.7925
Biodegradation	Ready biodegradable	0.5928
Acute Oral Toxicity	III	0.7813
Carcinogenicity (Three-class)	Non-required	0.5116

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.2583	LogS
Caco-2 Permeability	0.8801	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8504	LD50, mol/kg
Fish Toxicity	0.1253	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.3437	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	Hydrocarbon derivatives Lactones Organic oxides Carboxylic acid anhydrides Oxacyclic compounds Tetrahydrofurans Carbonyl compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Dicarboxylic acid or derivatives - Tetrahydrofuran - Carboxylic acid anhydride - Lactone - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic 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.