METHYL FURFURACRYLATE

From www.fda.gov

2D Structure
CID	5355414
IUPAC Name	methyl (E)-3-(furan-2-yl)prop-2-enoate
InChI	InChI=1S/C8H8O3/c1-10-8(9)5-4-7-3-2-6-11-7/h2-6H,1H3/b5-4+
InChI Key	PLNJUBIUGVATKW-SNAWJCMRSA-N
Canonical SMILES	COC(=O)C=CC1=CC=CO1
Molecular Formula	C8H8O3

From Pubchem

Property Name	Property Value
Molecular Weight	152.149
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Complexity	163.0
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 B g A A A G g A A A A A A C A S g k A I y D I A A B E C I A K j S i A A C C A A k I A A I i A E G C M g M J j K E N R q C G S C k w B E I q Y a I 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	39.4
Monoisotopic Mass	152.047
Exact Mass	152.047
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
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+	0.9777
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.6847
P-glycoprotein Substrate	Non-substrate	0.7235
P-glycoprotein Inhibitor	Non-inhibitor	0.7897
P-glycoprotein Inhibitor	Non-inhibitor	0.7509
Renal Organic Cation Transporter	Non-inhibitor	0.8709
Distribution
Subcellular localization	Mitochondria	0.6160
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7638
CYP450 2D6 Substrate	Non-substrate	0.9267
CYP450 3A4 Substrate	Non-substrate	0.7369
CYP450 1A2 Inhibitor	Inhibitor	0.6869
CYP450 2C9 Inhibitor	Non-inhibitor	0.8552
CYP450 2D6 Inhibitor	Non-inhibitor	0.9603
CYP450 2C19 Inhibitor	Non-inhibitor	0.6653
CYP450 3A4 Inhibitor	Non-inhibitor	0.9799
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5085
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9528
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9802
AMES Toxicity	Non AMES toxic	0.8895
Carcinogens	Non-carcinogens	0.7532
Fish Toxicity	High FHMT	0.7225
Tetrahymena Pyriformis Toxicity	High TPT	0.9651
Honey Bee Toxicity	High HBT	0.8300
Biodegradation	Ready biodegradable	0.8562
Acute Oral Toxicity	III	0.5096
Carcinogenicity (Three-class)	Warning	0.3667

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.6395	LogS
Caco-2 Permeability	1.2097	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.5453	LD50, mol/kg
Fish Toxicity	1.1857	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.2596	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	Furans Monocarboxylic acids and derivatives Methyl esters Hydrocarbon derivatives Organic oxides Enoate esters Oxacyclic compounds Carbonyl compounds Heteroaromatic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Fatty acid ester - Furan - Methyl ester - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Oxacycle - Carbonyl group - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic 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.