OXAZOLINE

From www.fda.gov

2D Structure
CID	68157
IUPAC Name	4,5-dihydro-1,3-oxazole
InChI	InChI=1S/C3H5NO/c1-2-5-3-4-1/h3H,1-2H2
InChI Key	IMSODMZESSGVBE-UHFFFAOYSA-N
Canonical SMILES	C1COC=N1
Molecular Formula	C3H5NO
Wikipedia	oxazoline

From Pubchem

Property Name	Property Value
Molecular Weight	71.079
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Complexity	50.9
CACTVS Substructure Key Fingerprint	A A A D c Y B C 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 A A D h g A Y A A A I A B A A g A A A B B A A A A A A A A A A A A A A A A A A C A A A A A A A B 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	71.037
Exact Mass	71.037
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+	0.9897
Human Intestinal Absorption	HIA+	0.9541
Caco-2 Permeability	Caco2+	0.5655
P-glycoprotein Substrate	Non-substrate	0.7905
P-glycoprotein Inhibitor	Non-inhibitor	0.9744
P-glycoprotein Inhibitor	Non-inhibitor	0.9900
Renal Organic Cation Transporter	Inhibitor	0.5000
Distribution
Subcellular localization	Lysosome	0.4274
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8699
CYP450 2D6 Substrate	Non-substrate	0.7454
CYP450 3A4 Substrate	Non-substrate	0.6554
CYP450 1A2 Inhibitor	Non-inhibitor	0.6807
CYP450 2C9 Inhibitor	Non-inhibitor	0.7912
CYP450 2D6 Inhibitor	Non-inhibitor	0.7771
CYP450 2C19 Inhibitor	Non-inhibitor	0.8577
CYP450 3A4 Inhibitor	Non-inhibitor	0.9840
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9193
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8743
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9666
AMES Toxicity	Non AMES toxic	0.7022
Carcinogens	Non-carcinogens	0.8636
Fish Toxicity	Low FHMT	0.9969
Tetrahymena Pyriformis Toxicity	Low TPT	0.9174
Honey Bee Toxicity	Low HBT	0.5796
Biodegradation	Not ready biodegradable	0.8937
Acute Oral Toxicity	II	0.4479
Carcinogenicity (Three-class)	Non-required	0.4692

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	0.5216	LogS
Caco-2 Permeability	1.4196	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3170	LD50, mol/kg
Fish Toxicity	3.0487	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.2797	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.