2,2'-METHYLENEBIS(6-TERT-BUTYL-4-ETHYLPHENOL)

Mainterm	2,2'-METHYLENEBIS(6-TERT-BUTYL-4-ETHYLPHENOL)
CAS Reg.No.(or other ID)	88-24-4
Regnum	175.105 178.2010 177.2600

From www.fda.gov

2D Structure
CID	6928
IUPAC Name	2-tert-butyl-6-[(3-tert-butyl-5-ethyl-2-hydroxyphenyl)methyl]-4-ethylphenol
InChI	InChI=1S/C25H36O2/c1-9-16-11-18(22(26)20(13-16)24(3,4)5)15-19-12-17(10-2)14-21(23(19)27)25(6,7)8/h11-14,26-27H,9-10,15H2,1-8H3
InChI Key	GPNYZBKIGXGYNU-UHFFFAOYSA-N
Canonical SMILES	CCC1=CC(=C(C(=C1)C(C)(C)C)O)CC2=C(C(=CC(=C2)CC)C(C)(C)C)O
Molecular Formula	C25H36O2
Wikipedia	2,2'-methylenebis(4-ethyl-6-tert-butylphenol)

From Pubchem

Property Name	Property Value
Molecular Weight	368.561
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Complexity	416.0
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	368.272
Exact Mass	368.272
XLogP3	None
XLogP3-AA	8.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	27
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+	0.8118
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.8222
P-glycoprotein Substrate	Substrate	0.5000
P-glycoprotein Inhibitor	Non-inhibitor	0.6928
P-glycoprotein Inhibitor	Non-inhibitor	0.6929
Renal Organic Cation Transporter	Non-inhibitor	0.8814
Distribution
Subcellular localization	Mitochondria	0.9217
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7850
CYP450 2D6 Substrate	Non-substrate	0.7376
CYP450 3A4 Substrate	Substrate	0.5271
CYP450 1A2 Inhibitor	Non-inhibitor	0.7366
CYP450 2C9 Inhibitor	Inhibitor	0.8133
CYP450 2D6 Inhibitor	Non-inhibitor	0.8805
CYP450 2C19 Inhibitor	Inhibitor	0.8786
CYP450 3A4 Inhibitor	Non-inhibitor	0.8497
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.7564
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9338
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7785
AMES Toxicity	Non AMES toxic	0.9489
Carcinogens	Non-carcinogens	0.6821
Fish Toxicity	High FHMT	0.9590
Tetrahymena Pyriformis Toxicity	High TPT	0.9984
Honey Bee Toxicity	High HBT	0.7788
Biodegradation	Not ready biodegradable	0.9907
Acute Oral Toxicity	IV	0.6380
Carcinogenicity (Three-class)	Non-required	0.7270

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.5784	LogS
Caco-2 Permeability	1.5118	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5980	LD50, mol/kg
Fish Toxicity	0.1977	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	2.2689	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.