P-CUMYLPHENOL

From www.fda.gov

2D Structure
CID	11742
IUPAC Name	4-(2-phenylpropan-2-yl)phenol
InChI	InChI=1S/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3
InChI Key	QBDSZLJBMIMQRS-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C1=CC=CC=C1)C2=CC=C(C=C2)O
Molecular Formula	C15H16O
Wikipedia	p-cumylphenol

From Pubchem

Property Name	Property Value
Molecular Weight	212.292
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Complexity	208.0
CACTVS Substructure Key Fingerprint	A A A D c e 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 g 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 P o A A 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 = =
Topological Polar Surface Area	20.2
Monoisotopic Mass	212.12
Exact Mass	212.12
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	16
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+	0.9230
Human Intestinal Absorption	HIA+	0.9958
Caco-2 Permeability	Caco2+	0.8813
P-glycoprotein Substrate	Non-substrate	0.5995
P-glycoprotein Inhibitor	Non-inhibitor	0.8890
P-glycoprotein Inhibitor	Non-inhibitor	0.9677
Renal Organic Cation Transporter	Non-inhibitor	0.8489
Distribution
Subcellular localization	Mitochondria	0.8002
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7222
CYP450 2D6 Substrate	Non-substrate	0.8092
CYP450 3A4 Substrate	Substrate	0.5092
CYP450 1A2 Inhibitor	Inhibitor	0.7269
CYP450 2C9 Inhibitor	Inhibitor	0.5837
CYP450 2D6 Inhibitor	Non-inhibitor	0.9427
CYP450 2C19 Inhibitor	Non-inhibitor	0.5984
CYP450 3A4 Inhibitor	Non-inhibitor	0.8502
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6795
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9534
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8625
AMES Toxicity	Non AMES toxic	0.9718
Carcinogens	Non-carcinogens	0.6810
Fish Toxicity	High FHMT	0.9050
Tetrahymena Pyriformis Toxicity	High TPT	0.9517
Honey Bee Toxicity	High HBT	0.8168
Biodegradation	Not ready biodegradable	0.9661
Acute Oral Toxicity	III	0.8362
Carcinogenicity (Three-class)	Non-required	0.7166

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.5371	LogS
Caco-2 Permeability	1.6068	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9235	LD50, mol/kg
Fish Toxicity	0.5464	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.5607	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 Hydrocarbon derivatives Phenylpropanes
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Diphenylmethane - Phenylpropane - 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.