GLYCIDYL PHENYL ETHER

From www.fda.gov

2D Structure
CID	31217
IUPAC Name	2-(phenoxymethyl)oxirane
InChI	InChI=1S/C9H10O2/c1-2-4-8(5-3-1)10-6-9-7-11-9/h1-5,9H,6-7H2
InChI Key	FQYUMYWMJTYZTK-UHFFFAOYSA-N
Canonical SMILES	C1C(O1)COC2=CC=CC=C2
Molecular Formula	C9H10O2
Wikipedia	phenyl glycidyl ether

From Pubchem

Property Name	Property Value
Molecular Weight	150.177
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Complexity	119.0
CACTVS Substructure Key Fingerprint	A A A D c c B w M A A A A A A A A A A A A A A A E g A A A A A A A A A w A A A A A A A A A A A B A A A A G g A A A A A A C B S g k A I w B o A A B A C A A C B C A A A C C A A g I A A I i A A G C I g N J i K E M R q C O C C l w B E K q A e A Q 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	21.8
Monoisotopic Mass	150.068
Exact Mass	150.068
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
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+	0.9737
Human Intestinal Absorption	HIA+	0.9904
Caco-2 Permeability	Caco2+	0.6404
P-glycoprotein Substrate	Non-substrate	0.6496
P-glycoprotein Inhibitor	Non-inhibitor	0.6815
P-glycoprotein Inhibitor	Non-inhibitor	0.8028
Renal Organic Cation Transporter	Non-inhibitor	0.7638
Distribution
Subcellular localization	Mitochondria	0.7738
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8465
CYP450 2D6 Substrate	Non-substrate	0.8469
CYP450 3A4 Substrate	Non-substrate	0.7063
CYP450 1A2 Inhibitor	Inhibitor	0.5810
CYP450 2C9 Inhibitor	Non-inhibitor	0.8424
CYP450 2D6 Inhibitor	Non-inhibitor	0.9198
CYP450 2C19 Inhibitor	Inhibitor	0.5767
CYP450 3A4 Inhibitor	Non-inhibitor	0.9548
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5131
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8185
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9247
AMES Toxicity	AMES toxic	0.9861
Carcinogens	Non-carcinogens	0.7974
Fish Toxicity	Low FHMT	0.6259
Tetrahymena Pyriformis Toxicity	High TPT	0.7009
Honey Bee Toxicity	High HBT	0.7700
Biodegradation	Not ready biodegradable	0.7808
Acute Oral Toxicity	III	0.8502
Carcinogenicity (Three-class)	Warning	0.5403

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.4131	LogS
Caco-2 Permeability	1.4881	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6222	LD50, mol/kg
Fish Toxicity	1.3078	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1773	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenol ethers
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Phenol ethers
Alternative Parents	Alkyl aryl ethers Oxacyclic compounds Hydrocarbon derivatives Epoxides Dialkyl ethers
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Phenoxy compound - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Oxacycle - Organoheterocyclic compound - Ether - Oxirane - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.