POLY(2-ETHYL-2-OXAZOLINE)

From www.fda.gov

2D Structure
CID	66412
IUPAC Name	2-ethyl-4,5-dihydro-1,3-oxazole
InChI	InChI=1S/C5H9NO/c1-2-5-6-3-4-7-5/h2-4H2,1H3
InChI Key	NYEZZYQZRQDLEH-UHFFFAOYSA-N
Canonical SMILES	CCC1=NCCO1
Molecular Formula	C5H9NO
Wikipedia	2-ethyl-2-oxazoline

From Pubchem

Property Name	Property Value
Molecular Weight	99.133
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Complexity	88.1
CACTVS Substructure Key Fingerprint	A A A D c c B i I 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 H g A A A A A A C A D h g A Y C A A I A B A A g A A A g B A A A A A A A A A A A A A A w A A A C A A A A A A A D 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 A A A A A = =
Topological Polar Surface Area	21.6
Monoisotopic Mass	99.068
Exact Mass	99.068
XLogP3	None
XLogP3-AA	0.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	7
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+	0.9857
Human Intestinal Absorption	HIA+	0.9870
Caco-2 Permeability	Caco2+	0.5284
P-glycoprotein Substrate	Non-substrate	0.6712
P-glycoprotein Inhibitor	Non-inhibitor	0.8668
P-glycoprotein Inhibitor	Non-inhibitor	0.9453
Renal Organic Cation Transporter	Non-inhibitor	0.5375
Distribution
Subcellular localization	Mitochondria	0.3899
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8566
CYP450 2D6 Substrate	Non-substrate	0.7561
CYP450 3A4 Substrate	Non-substrate	0.5948
CYP450 1A2 Inhibitor	Non-inhibitor	0.6882
CYP450 2C9 Inhibitor	Non-inhibitor	0.7553
CYP450 2D6 Inhibitor	Non-inhibitor	0.8066
CYP450 2C19 Inhibitor	Non-inhibitor	0.7125
CYP450 3A4 Inhibitor	Non-inhibitor	0.9677
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8777
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8858
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9174
AMES Toxicity	Non AMES toxic	0.6984
Carcinogens	Non-carcinogens	0.8452
Fish Toxicity	Low FHMT	0.9821
Tetrahymena Pyriformis Toxicity	Low TPT	0.7976
Honey Bee Toxicity	Low HBT	0.6780
Biodegradation	Not ready biodegradable	0.9568
Acute Oral Toxicity	III	0.6553
Carcinogenicity (Three-class)	Non-required	0.4995

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.0146	LogS
Caco-2 Permeability	0.9523	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2060	LD50, mol/kg
Fish Toxicity	2.5932	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.4533	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Azolines
Subclass	Oxazolines
Intermediate Tree Nodes	Not available
Direct Parent	Oxazolines
Alternative Parents	Organopnictogen compounds Propargyl-type 1,3-dipolar organic compounds Hydrocarbon derivatives Imidoesters Organooxygen compounds Azacyclic compounds Oxacyclic compounds Organonitrogen compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Oxazoline - Imido ester - Oxacycle - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as oxazolines. These are organic compounds containing 1,3-oxazoline, a five-membered ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. Additionally, it contains two double bonds.