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

Mainterm	2,2'-METHYLENEBIS(4-METHYL-6-TERT-BUTYLPHENOL)
CAS Reg.No.(or other ID)	119-47-1
Regnum	175.105 178.2010 177.2600 177.2470 177.2480

From www.fda.gov

2D Structure
CID	8398
IUPAC Name	2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenol
InChI	InChI=1S/C23H32O2/c1-14-9-16(20(24)18(11-14)22(3,4)5)13-17-10-15(2)12-19(21(17)25)23(6,7)8/h9-12,24-25H,13H2,1-8H3
InChI Key	KGRVJHAUYBGFFP-UHFFFAOYSA-N
Canonical SMILES	CC1=CC(=C(C(=C1)C(C)(C)C)O)CC2=C(C(=CC(=C2)C)C(C)(C)C)O
Molecular Formula	C23H32O2
Wikipedia	methylene di-t-butylcresol

From Pubchem

Property Name	Property Value
Molecular Weight	340.507
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Complexity	390.0
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 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	340.24
Exact Mass	340.24
XLogP3	None
XLogP3-AA	7.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	25
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+	0.8858
Human Intestinal Absorption	HIA+	0.9924
Caco-2 Permeability	Caco2+	0.8418
P-glycoprotein Substrate	Non-substrate	0.5243
P-glycoprotein Inhibitor	Non-inhibitor	0.7436
P-glycoprotein Inhibitor	Non-inhibitor	0.7031
Renal Organic Cation Transporter	Non-inhibitor	0.8644
Distribution
Subcellular localization	Mitochondria	0.9054
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7532
CYP450 2D6 Substrate	Non-substrate	0.7101
CYP450 3A4 Substrate	Substrate	0.5794
CYP450 1A2 Inhibitor	Non-inhibitor	0.7321
CYP450 2C9 Inhibitor	Inhibitor	0.7189
CYP450 2D6 Inhibitor	Non-inhibitor	0.8919
CYP450 2C19 Inhibitor	Inhibitor	0.8238
CYP450 3A4 Inhibitor	Non-inhibitor	0.8295
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.7405
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9458
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7164
AMES Toxicity	Non AMES toxic	0.9580
Carcinogens	Non-carcinogens	0.7313
Fish Toxicity	High FHMT	0.8417
Tetrahymena Pyriformis Toxicity	High TPT	0.9950
Honey Bee Toxicity	High HBT	0.7473
Biodegradation	Not ready biodegradable	0.9892
Acute Oral Toxicity	III	0.8609
Carcinogenicity (Three-class)	Non-required	0.6950

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.9965	LogS
Caco-2 Permeability	1.5099	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8123	LD50, mol/kg
Fish Toxicity	0.3196	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	2.6658	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.