2,2'-METHYLENEBIS(4-METHYL-6-TERT-OCTYLPHENOL)

Mainterm	2,2'-METHYLENEBIS(4-METHYL-6-TERT-OCTYLPHENOL)
CAS Reg.No.(or other ID)	14020-52-1
Regnum	177.2600

From www.fda.gov

2D Structure
CID	518858
IUPAC Name	2-[[2-hydroxy-5-methyl-3-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-methyl-6-(2,4,4-trimethylpentan-2-yl)phenol
InChI	InChI=1S/C31H48O2/c1-20-13-22(26(32)24(15-20)30(9,10)18-28(3,4)5)17-23-14-21(2)16-25(27(23)33)31(11,12)19-29(6,7)8/h13-16,32-33H,17-19H2,1-12H3
InChI Key	LLLUKUXKUSKFLO-UHFFFAOYSA-N
Canonical SMILES	CC1=CC(=C(C(=C1)C(C)(C)CC(C)(C)C)O)CC2=C(C(=CC(=C2)C)C(C)(C)CC(C)(C)C)O
Molecular Formula	C31H48O2
Wikipedia	2,2'-methylenebis(4-methyl-6-tert-octylphenol)

From Pubchem

Property Name	Property Value
Molecular Weight	452.723
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	8
Complexity	566.0
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 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 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 P 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	452.365
Exact Mass	452.365
XLogP3	None
XLogP3-AA	10.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	33
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+	0.9313
Human Intestinal Absorption	HIA+	0.9914
Caco-2 Permeability	Caco2+	0.8353
P-glycoprotein Substrate	Substrate	0.5315
P-glycoprotein Inhibitor	Non-inhibitor	0.8225
P-glycoprotein Inhibitor	Non-inhibitor	0.5804
Renal Organic Cation Transporter	Non-inhibitor	0.8621
Distribution
Subcellular localization	Mitochondria	0.8735
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7241
CYP450 2D6 Substrate	Non-substrate	0.7264
CYP450 3A4 Substrate	Substrate	0.6436
CYP450 1A2 Inhibitor	Inhibitor	0.5520
CYP450 2C9 Inhibitor	Inhibitor	0.7523
CYP450 2D6 Inhibitor	Non-inhibitor	0.7748
CYP450 2C19 Inhibitor	Inhibitor	0.8102
CYP450 3A4 Inhibitor	Non-inhibitor	0.6794
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.7714
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9552
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6911
AMES Toxicity	Non AMES toxic	0.9435
Carcinogens	Non-carcinogens	0.7238
Fish Toxicity	High FHMT	0.9152
Tetrahymena Pyriformis Toxicity	High TPT	0.9814
Honey Bee Toxicity	High HBT	0.7205
Biodegradation	Not ready biodegradable	0.9895
Acute Oral Toxicity	III	0.8038
Carcinogenicity (Three-class)	Non-required	0.6640

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.9248	LogS
Caco-2 Permeability	1.5928	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9328	LD50, mol/kg
Fish Toxicity	0.4108	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	2.6475	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	Organooxygen compounds Toluenes Hydrocarbon derivatives Phenylpropanes Para cresols
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Diphenylmethane - Phenylpropane - 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.