4,4'-METHYLENEBIS(2,6-DI-TERT-BUTYLPHENOL)

Mainterm	4,4'-METHYLENEBIS(2,6-DI-TERT-BUTYLPHENOL)
CAS Reg.No.(or other ID)	118-82-1
Regnum	175.105 178.2010

From www.fda.gov

2D Structure
CID	8372
IUPAC Name	2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenol
InChI	InChI=1S/C29H44O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h14-17,30-31H,13H2,1-12H3
InChI Key	MDWVSAYEQPLWMX-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C
Molecular Formula	C29H44O2
Wikipedia	4,4'-methylenebis(2,6-di-tert-butylphenol)

From Pubchem

Property Name	Property Value
Molecular Weight	424.669
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Complexity	480.0
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 w O A 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	424.334
Exact Mass	424.334
XLogP3	None
XLogP3-AA	9.8
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+	0.8270
Human Intestinal Absorption	HIA+	0.9910
Caco-2 Permeability	Caco2+	0.8919
P-glycoprotein Substrate	Non-substrate	0.5393
P-glycoprotein Inhibitor	Non-inhibitor	0.7901
P-glycoprotein Inhibitor	Non-inhibitor	0.7466
Renal Organic Cation Transporter	Non-inhibitor	0.8677
Distribution
Subcellular localization	Mitochondria	0.9199
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7198
CYP450 2D6 Substrate	Non-substrate	0.6708
CYP450 3A4 Substrate	Substrate	0.5476
CYP450 1A2 Inhibitor	Inhibitor	0.7115
CYP450 2C9 Inhibitor	Inhibitor	0.7692
CYP450 2D6 Inhibitor	Non-inhibitor	0.8348
CYP450 2C19 Inhibitor	Inhibitor	0.8462
CYP450 3A4 Inhibitor	Non-inhibitor	0.7723
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.8104
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9366
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8215
AMES Toxicity	Non AMES toxic	0.9718
Carcinogens	Non-carcinogens	0.6703
Fish Toxicity	High FHMT	0.8915
Tetrahymena Pyriformis Toxicity	High TPT	0.9877
Honey Bee Toxicity	High HBT	0.7746
Biodegradation	Not ready biodegradable	0.9948
Acute Oral Toxicity	IV	0.5797
Carcinogenicity (Three-class)	Non-required	0.7297

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.7993	LogS
Caco-2 Permeability	1.5610	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5099	LD50, mol/kg
Fish Toxicity	-0.3133	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	2.8363	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	Phenols Organooxygen compounds Hydrocarbon derivatives Phenylpropanes
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Diphenylmethane - Phenylpropane - 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.