AMYL FUMARATE

From www.fda.gov

2D Structure
CID	5271572
IUPAC Name	dipentyl (E)-but-2-enedioate
InChI	InChI=1S/C14H24O4/c1-3-5-7-11-17-13(15)9-10-14(16)18-12-8-6-4-2/h9-10H,3-8,11-12H2,1-2H3/b10-9+
InChI Key	NFCMRHDORQSGIS-MDZDMXLPSA-N
Canonical SMILES	CCCCCOC(=O)C=CC(=O)OCCCCC
Molecular Formula	C14H24O4
Wikipedia	diamyl fumarate

From Pubchem

Property Name	Property Value
Molecular Weight	256.342
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	12
Complexity	233.0
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 A 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 C A A A A E A A B A I A I A A C E A A E A A A A I Y C 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	256.167
Exact Mass	256.167
XLogP3	None
XLogP3-AA	3.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	18
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+	0.9669
Human Intestinal Absorption	HIA+	0.9698
Caco-2 Permeability	Caco2+	0.6622
P-glycoprotein Substrate	Non-substrate	0.5464
P-glycoprotein Inhibitor	Non-inhibitor	0.8108
P-glycoprotein Inhibitor	Non-inhibitor	0.9096
Renal Organic Cation Transporter	Non-inhibitor	0.8972
Distribution
Subcellular localization	Mitochondria	0.7371
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8572
CYP450 2D6 Substrate	Non-substrate	0.8936
CYP450 3A4 Substrate	Non-substrate	0.6055
CYP450 1A2 Inhibitor	Non-inhibitor	0.7729
CYP450 2C9 Inhibitor	Non-inhibitor	0.9124
CYP450 2D6 Inhibitor	Non-inhibitor	0.9081
CYP450 2C19 Inhibitor	Non-inhibitor	0.8878
CYP450 3A4 Inhibitor	Non-inhibitor	0.8925
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8040
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9342
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9058
AMES Toxicity	Non AMES toxic	0.9269
Carcinogens	Non-carcinogens	0.5350
Fish Toxicity	High FHMT	0.9598
Tetrahymena Pyriformis Toxicity	High TPT	0.9791
Honey Bee Toxicity	High HBT	0.7253
Biodegradation	Ready biodegradable	0.8747
Acute Oral Toxicity	III	0.7277
Carcinogenicity (Three-class)	Non-required	0.6489

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.6829	LogS
Caco-2 Permeability	0.7657	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7424	LD50, mol/kg
Fish Toxicity	0.0585	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7685	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.