OXAZOLIDINYLETHYL METHACRYLATE

Mainterm	OXAZOLIDINYLETHYL METHACRYLATE
CAS Reg.No.(or other ID)	46235-93-2
Regnum	176.170

From www.fda.gov

2D Structure
CID	162072
IUPAC Name	2-(1,3-oxazolidin-3-yl)ethyl 2-methylprop-2-enoate
InChI	InChI=1S/C9H15NO3/c1-8(2)9(11)13-6-4-10-3-5-12-7-10/h1,3-7H2,2H3
InChI Key	FGERRMPOTZKDOB-UHFFFAOYSA-N
Canonical SMILES	CC(=C)C(=O)OCCN1CCOC1
Molecular Formula	C9H15NO3
Wikipedia	2-(3-oxazolidinyl)ethyl methacrylate

From Pubchem

Property Name	Property Value
Molecular Weight	185.223
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Complexity	203.0
CACTVS Substructure Key Fingerprint	A A A D c c B y M A A A A A A A A A A A A A A A A A A A A W A A A A A A A A A A A A A A A A A A A A A A H g A A A A A A D A D h g A Y C C A M A B A C I A g D S C A A A A A A A A A A A A A E I A E A C B A A A I Q A L A A A A A A C Q I 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 = =
Topological Polar Surface Area	38.8
Monoisotopic Mass	185.105
Exact Mass	185.105
XLogP3	None
XLogP3-AA	0.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	13
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+	0.9697
Human Intestinal Absorption	HIA+	0.9397
Caco-2 Permeability	Caco2+	0.5000
P-glycoprotein Substrate	Substrate	0.5079
P-glycoprotein Inhibitor	Inhibitor	0.6104
P-glycoprotein Inhibitor	Non-inhibitor	0.8416
Renal Organic Cation Transporter	Non-inhibitor	0.5954
Distribution
Subcellular localization	Mitochondria	0.4561
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.9187
CYP450 2D6 Substrate	Non-substrate	0.7671
CYP450 3A4 Substrate	Non-substrate	0.5000
CYP450 1A2 Inhibitor	Non-inhibitor	0.5289
CYP450 2C9 Inhibitor	Non-inhibitor	0.7709
CYP450 2D6 Inhibitor	Non-inhibitor	0.8609
CYP450 2C19 Inhibitor	Non-inhibitor	0.5688
CYP450 3A4 Inhibitor	Non-inhibitor	0.7353
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6565
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.5407
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8592
AMES Toxicity	Non AMES toxic	0.6037
Carcinogens	Non-carcinogens	0.8676
Fish Toxicity	Low FHMT	0.7463
Tetrahymena Pyriformis Toxicity	Low TPT	0.7443
Honey Bee Toxicity	Low HBT	0.5556
Biodegradation	Ready biodegradable	0.7916
Acute Oral Toxicity	III	0.5710
Carcinogenicity (Three-class)	Non-required	0.5468

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.5795	LogS
Caco-2 Permeability	0.8398	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1358	LD50, mol/kg
Fish Toxicity	1.8105	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.3374	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azolidines
Subclass	Oxazolidines
Intermediate Tree Nodes	Not available
Direct Parent	Oxazolidines
Alternative Parents	Organopnictogen compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Enoate esters Oxacyclic compounds Carbonyl compounds Azacyclic compounds Hemiaminals
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Oxazolidine - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - Hemiaminal - Oxacycle - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as oxazolidines. These are compounds containing an oxazolidine moiety, which consists of a saturated aliphatic five-member ring with one oxygen atom, one nitrogen, three carbon atoms, and two double bonds.