BETA-ANGELICALACTONE

From www.fda.gov

2D Structure
CID	11558
IUPAC Name	2-methyl-2H-furan-5-one
InChI	InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2-4H,1H3
InChI Key	BGLUXFNVVSVEET-UHFFFAOYSA-N
Canonical SMILES	CC1C=CC(=O)O1
Molecular Formula	C5H6O2
Wikipedia	4-hydroxy-2-pentenoic acid γ-lactone

From Pubchem

Property Name	Property Value
Molecular Weight	98.101
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Complexity	115.0
CACTVS Substructure Key Fingerprint	A A A D c Y B g M A A A A A A A A A A A A A A A A A A A A Q 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 g A A A I C A A A A E g A B A A A I Q A C E A A A A A A I I Y 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 A = =
Topological Polar Surface Area	26.3
Monoisotopic Mass	98.037
Exact Mass	98.037
XLogP3	None
XLogP3-AA	0.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	7
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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+	0.9836
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.6596
P-glycoprotein Substrate	Non-substrate	0.8100
P-glycoprotein Inhibitor	Non-inhibitor	0.8687
P-glycoprotein Inhibitor	Non-inhibitor	0.9554
Renal Organic Cation Transporter	Non-inhibitor	0.8809
Distribution
Subcellular localization	Mitochondria	0.5581
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7374
CYP450 2D6 Substrate	Non-substrate	0.9020
CYP450 3A4 Substrate	Non-substrate	0.7192
CYP450 1A2 Inhibitor	Non-inhibitor	0.7677
CYP450 2C9 Inhibitor	Non-inhibitor	0.9228
CYP450 2D6 Inhibitor	Non-inhibitor	0.9705
CYP450 2C19 Inhibitor	Non-inhibitor	0.7778
CYP450 3A4 Inhibitor	Non-inhibitor	0.9777
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8110
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9358
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9853
AMES Toxicity	Non AMES toxic	0.8876
Carcinogens	Non-carcinogens	0.8349
Fish Toxicity	Low FHMT	0.5529
Tetrahymena Pyriformis Toxicity	High TPT	0.6775
Honey Bee Toxicity	High HBT	0.8616
Biodegradation	Ready biodegradable	0.8464
Acute Oral Toxicity	III	0.6484
Carcinogenicity (Three-class)	Non-required	0.4190

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.4830	LogS
Caco-2 Permeability	1.3946	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8416	LD50, mol/kg
Fish Toxicity	1.6670	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.6849	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Dihydrofurans
Subclass	Furanones
Intermediate Tree Nodes	Not available
Direct Parent	Butenolides
Alternative Parents	Monocarboxylic acids and derivatives Hydrocarbon derivatives Lactones Organic oxides Enoate esters Oxacyclic compounds Carbonyl compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	2-furanone - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Lactone - Carboxylic acid ester - Oxacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.