PROPIOLACTONE

From www.fda.gov

2D Structure
CID	2365
IUPAC Name	oxetan-2-one
InChI	InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2
InChI Key	VEZXCJBBBCKRPI-UHFFFAOYSA-N
Canonical SMILES	C1COC1=O
Molecular Formula	C3H4O2
Wikipedia	propiolactone

From Pubchem

Property Name	Property Value
Molecular Weight	72.063
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Complexity	57.9
CACTVS Substructure Key Fingerprint	A A A D c Y B A M A A A A A A A A A A A A A A A A A B 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 G g A A A A A A C A C g g A I A C A A A B A A I A A C Q C A A A A A A A A A A A A A E A A A A A A A Q A A A A A A A A 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 A A A A A A A = =
Topological Polar Surface Area	26.3
Monoisotopic Mass	72.021
Exact Mass	72.021
XLogP3	None
XLogP3-AA	-0.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	5
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+	0.9545
Human Intestinal Absorption	HIA+	0.9798
Caco-2 Permeability	Caco2+	0.6554
P-glycoprotein Substrate	Non-substrate	0.8149
P-glycoprotein Inhibitor	Non-inhibitor	0.9583
P-glycoprotein Inhibitor	Non-inhibitor	0.9945
Renal Organic Cation Transporter	Non-inhibitor	0.8309
Distribution
Subcellular localization	Mitochondria	0.6189
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8688
CYP450 2D6 Substrate	Non-substrate	0.8732
CYP450 3A4 Substrate	Non-substrate	0.7074
CYP450 1A2 Inhibitor	Non-inhibitor	0.7960
CYP450 2C9 Inhibitor	Non-inhibitor	0.8822
CYP450 2D6 Inhibitor	Non-inhibitor	0.9471
CYP450 2C19 Inhibitor	Non-inhibitor	0.8012
CYP450 3A4 Inhibitor	Non-inhibitor	0.9718
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9881
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9615
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9838
AMES Toxicity	AMES toxic	0.9107
Carcinogens	Non-carcinogens	0.8431
Fish Toxicity	Low FHMT	0.9698
Tetrahymena Pyriformis Toxicity	High TPT	0.8900
Honey Bee Toxicity	High HBT	0.7485
Biodegradation	Ready biodegradable	0.9842
Acute Oral Toxicity	III	0.7366
Carcinogenicity (Three-class)	Danger	0.6637

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	0.7397	LogS
Caco-2 Permeability	1.5403	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6155	LD50, mol/kg
Fish Toxicity	2.2259	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.2547	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Lactones
Subclass	Beta propiolactones
Intermediate Tree Nodes	Not available
Direct Parent	Beta propiolactones
Alternative Parents	Carboxylic acid esters Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Oxacyclic compounds Carbonyl compounds Oxetanes
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Beta_propiolactone - Oxetane - 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 beta propiolactones. These are organic compounds containing a four-member lactone (a cyclic ester).