PHENYL O-CRESOL

From www.fda.gov

2D Structure
CID	21726786
IUPAC Name	2-methyl-4-phenylphenol
InChI	InChI=1S/C13H12O/c1-10-9-12(7-8-13(10)14)11-5-3-2-4-6-11/h2-9,14H,1H3
InChI Key	WWDJZBIPKJNQBZ-UHFFFAOYSA-N
Canonical SMILES	CC1=C(C=CC(=C1)C2=CC=CC=C2)O
Molecular Formula	C13H12O

From Pubchem

Property Name	Property Value
Molecular Weight	184.238
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Complexity	172.0
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 A 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 P A O o A A C A A A I A A B A A A Q A A B A A A A A A A A A A A A = =
Topological Polar Surface Area	20.2
Monoisotopic Mass	184.089
Exact Mass	184.089
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
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+	0.9348
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.9174
P-glycoprotein Substrate	Non-substrate	0.7105
P-glycoprotein Inhibitor	Non-inhibitor	0.8771
P-glycoprotein Inhibitor	Non-inhibitor	0.9428
Renal Organic Cation Transporter	Non-inhibitor	0.8555
Distribution
Subcellular localization	Mitochondria	0.9134
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.6518
CYP450 2D6 Substrate	Non-substrate	0.7701
CYP450 3A4 Substrate	Non-substrate	0.6484
CYP450 1A2 Inhibitor	Inhibitor	0.9259
CYP450 2C9 Inhibitor	Inhibitor	0.6171
CYP450 2D6 Inhibitor	Non-inhibitor	0.9580
CYP450 2C19 Inhibitor	Inhibitor	0.7880
CYP450 3A4 Inhibitor	Non-inhibitor	0.9359
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.7039
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8967
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8391
AMES Toxicity	Non AMES toxic	0.9336
Carcinogens	Non-carcinogens	0.7576
Fish Toxicity	High FHMT	0.9688
Tetrahymena Pyriformis Toxicity	High TPT	0.9902
Honey Bee Toxicity	High HBT	0.7203
Biodegradation	Not ready biodegradable	0.8691
Acute Oral Toxicity	III	0.7451
Carcinogenicity (Three-class)	Non-required	0.5173

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.0514	LogS
Caco-2 Permeability	1.6533	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1033	LD50, mol/kg
Fish Toxicity	0.5865	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.0285	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	1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Toluenes Hydrocarbon derivatives Ortho cresols
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Biphenyl - O-cresol - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic 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.