DIISOPROPYL FUMARATE

From www.fda.gov

2D Structure
CID	5357078
IUPAC Name	dipropan-2-yl (E)-but-2-enedioate
InChI	InChI=1S/C10H16O4/c1-7(2)13-9(11)5-6-10(12)14-8(3)4/h5-8H,1-4H3/b6-5+
InChI Key	FNMTVMWFISHPEV-AATRIKPKSA-N
Canonical SMILES	CC(C)OC(=O)C=CC(=O)OC(C)C
Molecular Formula	C10H16O4
Wikipedia	diisopropyl fumarate

From Pubchem

Property Name	Property Value
Molecular Weight	200.234
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Complexity	204.0
CACTVS Substructure Key Fingerprint	A A A D c e 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 B S 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 C A A A A E A A B A A A I A 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	200.105
Exact Mass	200.105
XLogP3	None
XLogP3-AA	1.8
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+	0.9527
Human Intestinal Absorption	HIA+	0.9856
Caco-2 Permeability	Caco2+	0.5149
P-glycoprotein Substrate	Non-substrate	0.7609
P-glycoprotein Inhibitor	Non-inhibitor	0.7391
P-glycoprotein Inhibitor	Non-inhibitor	0.7850
Renal Organic Cation Transporter	Non-inhibitor	0.9511
Distribution
Subcellular localization	Mitochondria	0.8354
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8209
CYP450 2D6 Substrate	Non-substrate	0.9192
CYP450 3A4 Substrate	Non-substrate	0.5941
CYP450 1A2 Inhibitor	Non-inhibitor	0.9464
CYP450 2C9 Inhibitor	Non-inhibitor	0.8648
CYP450 2D6 Inhibitor	Non-inhibitor	0.9652
CYP450 2C19 Inhibitor	Non-inhibitor	0.9334
CYP450 3A4 Inhibitor	Non-inhibitor	0.8686
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8806
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9796
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9761
AMES Toxicity	Non AMES toxic	0.6347
Carcinogens	Carcinogens	0.6528
Fish Toxicity	High FHMT	0.9036
Tetrahymena Pyriformis Toxicity	Low TPT	0.9158
Honey Bee Toxicity	High HBT	0.8873
Biodegradation	Ready biodegradable	0.7755
Acute Oral Toxicity	III	0.8628
Carcinogenicity (Three-class)	Non-required	0.6610

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.4461	LogS
Caco-2 Permeability	0.7329	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8491	LD50, mol/kg
Fish Toxicity	0.7915	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.5651	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.