2-ETHYL-4-HYDROXY-5-METHYL-3(2H)-FURANONE

Mainterm	2-ETHYL-4-HYDROXY-5-METHYL-3(2H)-FURANONE
Doc Type	ASP
CAS Reg.No.(or other ID)	27538-10-9
Regnum

From www.fda.gov

2D Structure
CID	33931
IUPAC Name	2-ethyl-4-hydroxy-5-methylfuran-3-one
InChI	InChI=1S/C7H10O3/c1-3-5-7(9)6(8)4(2)10-5/h5,8H,3H2,1-2H3
InChI Key	GWCRPYGYVRXVLI-UHFFFAOYSA-N
Canonical SMILES	CCC1C(=O)C(=C(O1)C)O
Molecular Formula	C7H10O3
Wikipedia	2-ethyl-4-hydroxy-5-methyl-3(2H)-furanone

From Pubchem

Property Name	Property Value
Molecular Weight	142.154
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Complexity	193.0
CACTVS Substructure Key Fingerprint	A A A D c c 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 C A A A C B S g g A I C A A A A B g C I A I B Q A A I A C A A g I A A A C A F A A E g A A B I A A A Q C Q A A F w A A I A Q K 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	46.5
Monoisotopic Mass	142.063
Exact Mass	142.063
XLogP3	None
XLogP3-AA	1.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
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+	0.9720
Human Intestinal Absorption	HIA+	0.9950
Caco-2 Permeability	Caco2+	0.5983
P-glycoprotein Substrate	Non-substrate	0.6371
P-glycoprotein Inhibitor	Non-inhibitor	0.5137
P-glycoprotein Inhibitor	Non-inhibitor	0.8644
Renal Organic Cation Transporter	Non-inhibitor	0.8905
Distribution
Subcellular localization	Mitochondria	0.7127
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8058
CYP450 2D6 Substrate	Non-substrate	0.8825
CYP450 3A4 Substrate	Non-substrate	0.5637
CYP450 1A2 Inhibitor	Non-inhibitor	0.6830
CYP450 2C9 Inhibitor	Non-inhibitor	0.8295
CYP450 2D6 Inhibitor	Non-inhibitor	0.9394
CYP450 2C19 Inhibitor	Non-inhibitor	0.6049
CYP450 3A4 Inhibitor	Non-inhibitor	0.8954
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.5241
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9489
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9480
AMES Toxicity	AMES toxic	0.5635
Carcinogens	Non-carcinogens	0.8219
Fish Toxicity	Low FHMT	0.6800
Tetrahymena Pyriformis Toxicity	High TPT	0.9898
Honey Bee Toxicity	High HBT	0.8163
Biodegradation	Not ready biodegradable	0.6682
Acute Oral Toxicity	III	0.5737
Carcinogenicity (Three-class)	Non-required	0.4459

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.2545	LogS
Caco-2 Permeability	1.1116	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9847	LD50, mol/kg
Fish Toxicity	1.7480	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.0236	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Dihydrofurans
Subclass	Furanones
Intermediate Tree Nodes	Not available
Direct Parent	Furanones
Alternative Parents	Cyclic ketones Organic oxides Oxacyclic compounds Hydrocarbon derivatives Vinylogous esters
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	3-furanone - Vinylogous ester - Cyclic ketone - Ketone - Oxacycle - 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 furanones. These are compounds containing a furan ring bearing a ketone group.