3-(2-XENOLYL)-1,2-EPOXYPROPANE

From www.fda.gov

2D Structure
CID	97875
IUPAC Name	2-[(2-phenylphenoxy)methyl]oxirane
InChI	InChI=1S/C15H14O2/c1-2-6-12(7-3-1)14-8-4-5-9-15(14)17-11-13-10-16-13/h1-9,13H,10-11H2
InChI Key	DNVXWIINBUTFEP-UHFFFAOYSA-N
Canonical SMILES	C1C(O1)COC2=CC=CC=C2C3=CC=CC=C3
Molecular Formula	C15H14O2
Wikipedia	O-phenylphenyl glycidyl ether

From Pubchem

Property Name	Property Value
Molecular Weight	226.275
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Complexity	235.0
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 Y A A A A A A A A A A B Q A A A G g A A A A A A D B S g m A I w B o A A B A C A A i 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 w O A O g A A A A A A I A A A A A A A A A B A A A A A A A A A A A A = =
Topological Polar Surface Area	21.8
Monoisotopic Mass	226.099
Exact Mass	226.099
XLogP3	None
XLogP3-AA	3.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	17
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+	0.9795
Human Intestinal Absorption	HIA+	0.9974
Caco-2 Permeability	Caco2+	0.6289
P-glycoprotein Substrate	Non-substrate	0.6052
P-glycoprotein Inhibitor	Inhibitor	0.7051
P-glycoprotein Inhibitor	Inhibitor	0.7235
Renal Organic Cation Transporter	Non-inhibitor	0.7302
Distribution
Subcellular localization	Mitochondria	0.8711
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7995
CYP450 2D6 Substrate	Non-substrate	0.8320
CYP450 3A4 Substrate	Non-substrate	0.6381
CYP450 1A2 Inhibitor	Inhibitor	0.6787
CYP450 2C9 Inhibitor	Non-inhibitor	0.5528
CYP450 2D6 Inhibitor	Non-inhibitor	0.8873
CYP450 2C19 Inhibitor	Inhibitor	0.8311
CYP450 3A4 Inhibitor	Non-inhibitor	0.9452
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.9018
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8901
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7443
AMES Toxicity	AMES toxic	0.9107
Carcinogens	Non-carcinogens	0.8078
Fish Toxicity	High FHMT	0.8962
Tetrahymena Pyriformis Toxicity	High TPT	0.9355
Honey Bee Toxicity	High HBT	0.6620
Biodegradation	Not ready biodegradable	0.9654
Acute Oral Toxicity	III	0.8021
Carcinogenicity (Three-class)	Warning	0.4045

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.2016	LogS
Caco-2 Permeability	1.4424	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8064	LD50, mol/kg
Fish Toxicity	0.5590	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5057	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Biphenyls and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Biphenyls and derivatives
Alternative Parents	Alkyl aryl ethers Phenol ethers Hydrocarbon derivatives Phenoxy compounds Oxacyclic compounds Epoxides Dialkyl ethers
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Biphenyl - Phenoxy compound - Phenol ether - Alkyl aryl ether - 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 biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.