DIALLYL FUMARATE

From www.fda.gov

2D Structure
CID	5355330
IUPAC Name	bis(prop-2-enyl) (E)-but-2-enedioate
InChI	InChI=1S/C10H12O4/c1-3-7-13-9(11)5-6-10(12)14-8-4-2/h3-6H,1-2,7-8H2/b6-5+
InChI Key	ZPOLOEWJWXZUSP-AATRIKPKSA-N
Canonical SMILES	C=CCOC(=O)C=CC(=O)OCC=C
Molecular Formula	C10H12O4
Wikipedia	diallyl fumarate

From Pubchem

Property Name	Property Value
Molecular Weight	196.202
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Complexity	227.0
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 A A A A C A C g g A I A 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 Q A C E A A A 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	196.074
Exact Mass	196.074
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
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	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9534
Human Intestinal Absorption	HIA+	0.8365
Caco-2 Permeability	Caco2+	0.5239
P-glycoprotein Substrate	Non-substrate	0.7993
P-glycoprotein Inhibitor	Non-inhibitor	0.8893
P-glycoprotein Inhibitor	Non-inhibitor	0.8790
Renal Organic Cation Transporter	Non-inhibitor	0.8912
Distribution
Subcellular localization	Mitochondria	0.8034
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8760
CYP450 2D6 Substrate	Non-substrate	0.9211
CYP450 3A4 Substrate	Non-substrate	0.7621
CYP450 1A2 Inhibitor	Non-inhibitor	0.8793
CYP450 2C9 Inhibitor	Non-inhibitor	0.8688
CYP450 2D6 Inhibitor	Non-inhibitor	0.9405
CYP450 2C19 Inhibitor	Non-inhibitor	0.8254
CYP450 3A4 Inhibitor	Non-inhibitor	0.8107
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8810
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9584
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9856
AMES Toxicity	Non AMES toxic	0.8775
Carcinogens	Carcinogens	0.5528
Fish Toxicity	High FHMT	0.9723
Tetrahymena Pyriformis Toxicity	High TPT	0.8215
Honey Bee Toxicity	High HBT	0.8058
Biodegradation	Ready biodegradable	0.8113
Acute Oral Toxicity	II	0.7623
Carcinogenicity (Three-class)	Non-required	0.6385

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.9241	LogS
Caco-2 Permeability	0.6631	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.8476	LD50, mol/kg
Fish Toxicity	-1.1464	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8503	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	Hydrocarbon derivatives Carbonyl compounds Enoate esters Dicarboxylic acids and derivatives Organic oxides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty acid ester - Dicarboxylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Carboxylic acid derivative - 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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid.