PHENYLETHYLPHENOL, O- AND P- MIXTURE

Mainterm	PHENYLETHYLPHENOL, O- AND P- MIXTURE
CAS Reg.No.(or other ID)	26857-99-8
Regnum	177.2410

From www.fda.gov

2D Structure
CID	95322
IUPAC Name	2-(1-phenylethyl)phenol
InChI	InChI=1S/C14H14O/c1-11(12-7-3-2-4-8-12)13-9-5-6-10-14(13)15/h2-11,15H,1H3
InChI Key	WYZIVNCBUWDCOZ-UHFFFAOYSA-N
Canonical SMILES	CC(C1=CC=CC=C1)C2=CC=CC=C2O
Molecular Formula	C14H14O
Wikipedia	2-(1-phenylethyl)phenol

From Pubchem

Property Name	Property Value
Molecular Weight	198.265
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Complexity	184.0
CACTVS Substructure Key Fingerprint	A A A D c c B w 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 w Y A A A A A A A A A A B Q A A A G g A A C A A A D Q S A m A A y B o A A A g C A A i B C A A A C A A A g I A A I i A A G C I g I J i K C E R K A c A A k w B E I m 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	20.2
Monoisotopic Mass	198.104
Exact Mass	198.104
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	15
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+	0.9440
Human Intestinal Absorption	HIA+	0.9964
Caco-2 Permeability	Caco2+	0.9401
P-glycoprotein Substrate	Non-substrate	0.6956
P-glycoprotein Inhibitor	Non-inhibitor	0.8928
P-glycoprotein Inhibitor	Non-inhibitor	0.9804
Renal Organic Cation Transporter	Non-inhibitor	0.8282
Distribution
Subcellular localization	Mitochondria	0.8734
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.6559
CYP450 2D6 Substrate	Non-substrate	0.7473
CYP450 3A4 Substrate	Non-substrate	0.6600
CYP450 1A2 Inhibitor	Inhibitor	0.9336
CYP450 2C9 Inhibitor	Non-inhibitor	0.5591
CYP450 2D6 Inhibitor	Non-inhibitor	0.9471
CYP450 2C19 Inhibitor	Inhibitor	0.7040
CYP450 3A4 Inhibitor	Non-inhibitor	0.9192
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.6109
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8388
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8616
AMES Toxicity	Non AMES toxic	0.9120
Carcinogens	Non-carcinogens	0.7964
Fish Toxicity	High FHMT	0.9138
Tetrahymena Pyriformis Toxicity	High TPT	0.9823
Honey Bee Toxicity	High HBT	0.7518
Biodegradation	Not ready biodegradable	0.7841
Acute Oral Toxicity	III	0.6497
Carcinogenicity (Three-class)	Non-required	0.5742

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.6469	LogS
Caco-2 Permeability	1.7233	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2226	LD50, mol/kg
Fish Toxicity	0.4396	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.9646	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Diphenylmethanes
Intermediate Tree Nodes	Not available
Direct Parent	Diphenylmethanes
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds 1-hydroxy-4-unsubstituted benzenoids Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Diphenylmethane - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.