2,2'-METHYLENEBIS(6-(1-METHYLCYCLOHEXYL)-P-CRESOL)

Mainterm	2,2'-METHYLENEBIS(6-(1-METHYLCYCLOHEXYL)-P-CRESOL)
CAS Reg.No.(or other ID)	77-62-3
Regnum	178.2010 177.1210

From www.fda.gov

2D Structure
CID	6486
IUPAC Name	2-[[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]methyl]-4-methyl-6-(1-methylcyclohexyl)phenol
InChI	InChI=1S/C29H40O2/c1-20-15-22(26(30)24(17-20)28(3)11-7-5-8-12-28)19-23-16-21(2)18-25(27(23)31)29(4)13-9-6-10-14-29/h15-18,30-31H,5-14,19H2,1-4H3
InChI Key	PHXLONCQBNATSL-UHFFFAOYSA-N
Canonical SMILES	CC1=CC(=C(C(=C1)C2(CCCCC2)C)O)CC3=C(C(=CC(=C3)C)C4(CCCCC4)C)O
Molecular Formula	C29H40O2
Wikipedia	2,2'-methylenebis(6-(1-methylcyclohexyl)-p-cresol)

From Pubchem

Property Name	Property Value
Molecular Weight	420.637
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Complexity	523.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 M 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 M G 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 A i A A E C I g I J i K C E R K A c A A k w B E I m A e A 4 O Q P 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	40.5
Monoisotopic Mass	420.303
Exact Mass	420.303
XLogP3	None
XLogP3-AA	10.0
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	31
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+	0.9349
Human Intestinal Absorption	HIA+	0.9962
Caco-2 Permeability	Caco2+	0.8289
P-glycoprotein Substrate	Substrate	0.6154
P-glycoprotein Inhibitor	Non-inhibitor	0.9132
P-glycoprotein Inhibitor	Inhibitor	0.8972
Renal Organic Cation Transporter	Non-inhibitor	0.8117
Distribution
Subcellular localization	Mitochondria	0.9192
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7178
CYP450 2D6 Substrate	Non-substrate	0.7646
CYP450 3A4 Substrate	Substrate	0.6664
CYP450 1A2 Inhibitor	Inhibitor	0.5969
CYP450 2C9 Inhibitor	Non-inhibitor	0.5827
CYP450 2D6 Inhibitor	Non-inhibitor	0.8887
CYP450 2C19 Inhibitor	Non-inhibitor	0.5961
CYP450 3A4 Inhibitor	Non-inhibitor	0.7115
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5997
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8834
Human Ether-a-go-go-Related Gene Inhibition	Inhibitor	0.5955
AMES Toxicity	Non AMES toxic	0.9376
Carcinogens	Non-carcinogens	0.7417
Fish Toxicity	High FHMT	0.9926
Tetrahymena Pyriformis Toxicity	High TPT	0.9968
Honey Bee Toxicity	High HBT	0.6405
Biodegradation	Not ready biodegradable	0.9955
Acute Oral Toxicity	III	0.6849
Carcinogenicity (Three-class)	Non-required	0.6392

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.2882	LogS
Caco-2 Permeability	1.5059	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8770	LD50, mol/kg
Fish Toxicity	-0.0232	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	2.4664	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	Cyclohexylphenols Toluenes Hydrocarbon derivatives Organooxygen compounds Para cresols
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Diphenylmethane - Cyclohexylphenol - P-cresol - Toluene - 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.