1-(2-FURYL)-1,3-BUTANEDIONE

From www.fda.gov

2D Structure
CID	12168
IUPAC Name	1-(furan-2-yl)butane-1,3-dione
InChI	InChI=1S/C8H8O3/c1-6(9)5-7(10)8-3-2-4-11-8/h2-4H,5H2,1H3
InChI Key	GPYKJDYMMUIUFG-UHFFFAOYSA-N
Canonical SMILES	CC(=O)CC(=O)C1=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	174.0
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 B I A A B E C I A K h S g A I C C A A k I A A I i A F G C M g M J j K M N R 6 C G S C k w B E I q Y e L z q C g 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	47.3
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	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9934
Human Intestinal Absorption	HIA+	0.9965
Caco-2 Permeability	Caco2+	0.5584
P-glycoprotein Substrate	Non-substrate	0.7048
P-glycoprotein Inhibitor	Non-inhibitor	0.6453
P-glycoprotein Inhibitor	Non-inhibitor	0.6326
Renal Organic Cation Transporter	Non-inhibitor	0.8877
Distribution
Subcellular localization	Mitochondria	0.7278
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8123
CYP450 2D6 Substrate	Non-substrate	0.8775
CYP450 3A4 Substrate	Non-substrate	0.7558
CYP450 1A2 Inhibitor	Inhibitor	0.5281
CYP450 2C9 Inhibitor	Non-inhibitor	0.8207
CYP450 2D6 Inhibitor	Non-inhibitor	0.9451
CYP450 2C19 Inhibitor	Non-inhibitor	0.6466
CYP450 3A4 Inhibitor	Non-inhibitor	0.9699
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7878
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9387
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9711
AMES Toxicity	Non AMES toxic	0.6862
Carcinogens	Non-carcinogens	0.7047
Fish Toxicity	High FHMT	0.5062
Tetrahymena Pyriformis Toxicity	High TPT	0.9954
Honey Bee Toxicity	High HBT	0.5925
Biodegradation	Ready biodegradable	0.8210
Acute Oral Toxicity	III	0.6711
Carcinogenicity (Three-class)	Non-required	0.4233

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.0476	LogS
Caco-2 Permeability	0.9682	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8488	LD50, mol/kg
Fish Toxicity	0.5313	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3996	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbonyl compounds
Intermediate Tree Nodes	Ketones - Aryl ketones
Direct Parent	Aryl alkyl ketones
Alternative Parents	Furans Hydrocarbon derivatives Organic oxides Beta-diketones Heteroaromatic compounds Oxacyclic compounds
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Aryl alkyl ketone - 1,3-diketone - 1,3-dicarbonyl compound - Heteroaromatic compound - Furan - Oxacycle - Organoheterocyclic compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group.