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

Mainterm	2,2'-ETHYLIDENEBIS(4,6-DI-TERT-BUTYLPHENOL)
CAS Reg.No.(or other ID)	35958-30-6
Regnum	175.105 178.2010

From www.fda.gov

2D Structure
CID	118899
IUPAC Name	2,4-ditert-butyl-6-[1-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenol
InChI	InChI=1S/C30H46O2/c1-18(21-14-19(27(2,3)4)16-23(25(21)31)29(8,9)10)22-15-20(28(5,6)7)17-24(26(22)32)30(11,12)13/h14-18,31-32H,1-13H3
InChI Key	DXCHWXWXYPEZKM-UHFFFAOYSA-N
Canonical SMILES	CC(C1=C(C(=CC(=C1)C(C)(C)C)C(C)(C)C)O)C2=C(C(=CC(=C2)C(C)(C)C)C(C)(C)C)O
Molecular Formula	C30H46O2
Wikipedia	tetrabutyl ethylidenebisphenol

From Pubchem

Property Name	Property Value
Molecular Weight	438.696
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Complexity	555.0
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 w 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	438.35
Exact Mass	438.35
XLogP3	None
XLogP3-AA	10.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	32
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+	0.8006
Human Intestinal Absorption	HIA+	0.9949
Caco-2 Permeability	Caco2+	0.9064
P-glycoprotein Substrate	Non-substrate	0.5495
P-glycoprotein Inhibitor	Non-inhibitor	0.8241
P-glycoprotein Inhibitor	Non-inhibitor	0.9286
Renal Organic Cation Transporter	Non-inhibitor	0.8810
Distribution
Subcellular localization	Mitochondria	0.9122
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7282
CYP450 2D6 Substrate	Non-substrate	0.6404
CYP450 3A4 Substrate	Substrate	0.5622
CYP450 1A2 Inhibitor	Inhibitor	0.8031
CYP450 2C9 Inhibitor	Inhibitor	0.6693
CYP450 2D6 Inhibitor	Non-inhibitor	0.9034
CYP450 2C19 Inhibitor	Inhibitor	0.6301
CYP450 3A4 Inhibitor	Non-inhibitor	0.8266
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.7089
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9597
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8172
AMES Toxicity	Non AMES toxic	0.9727
Carcinogens	Non-carcinogens	0.6798
Fish Toxicity	High FHMT	0.8430
Tetrahymena Pyriformis Toxicity	High TPT	0.9670
Honey Bee Toxicity	High HBT	0.7740
Biodegradation	Not ready biodegradable	0.9892
Acute Oral Toxicity	III	0.6773
Carcinogenicity (Three-class)	Non-required	0.7059

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.7414	LogS
Caco-2 Permeability	1.6770	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6955	LD50, mol/kg
Fish Toxicity	-0.0812	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	2.6976	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.