4,4'-BUTYLIDENEBIS(6-TERT-BUTYL-M-CRESOL)

Mainterm	4,4'-BUTYLIDENEBIS(6-TERT-BUTYL-M-CRESOL)
CAS Reg.No.(or other ID)	85-60-9
Regnum	175.105 175.300 178.2010 177.2600 177.1632

From www.fda.gov

2D Structure
CID	6815
IUPAC Name	2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol
InChI	InChI=1S/C26H38O2/c1-10-11-18(19-14-21(25(4,5)6)23(27)12-16(19)2)20-15-22(26(7,8)9)24(28)13-17(20)3/h12-15,18,27-28H,10-11H2,1-9H3
InChI Key	PFANXOISJYKQRP-UHFFFAOYSA-N
Canonical SMILES	CCCC(C1=CC(=C(C=C1C)O)C(C)(C)C)C2=CC(=C(C=C2C)O)C(C)(C)C
Molecular Formula	C26H38O2
Wikipedia	4,4'-butylidenebis(2-(1,1-dimethylethyl)-5-methyl-phenol)

From Pubchem

Property Name	Property Value
Molecular Weight	382.588
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Complexity	444.0
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 G 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 P A P 4 A A D A A A Y A A D A A A Y A A D A A A A A A A A A A A A = =
Topological Polar Surface Area	40.5
Monoisotopic Mass	382.287
Exact Mass	382.287
XLogP3	None
XLogP3-AA	8.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	28
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+	0.8872
Human Intestinal Absorption	HIA+	0.9953
Caco-2 Permeability	Caco2+	0.8747
P-glycoprotein Substrate	Substrate	0.5481
P-glycoprotein Inhibitor	Non-inhibitor	0.7644
P-glycoprotein Inhibitor	Inhibitor	0.5477
Renal Organic Cation Transporter	Non-inhibitor	0.8652
Distribution
Subcellular localization	Mitochondria	0.8545
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7544
CYP450 2D6 Substrate	Non-substrate	0.7477
CYP450 3A4 Substrate	Substrate	0.6507
CYP450 1A2 Inhibitor	Non-inhibitor	0.6429
CYP450 2C9 Inhibitor	Inhibitor	0.8949
CYP450 2D6 Inhibitor	Inhibitor	0.6022
CYP450 2C19 Inhibitor	Inhibitor	0.8762
CYP450 3A4 Inhibitor	Non-inhibitor	0.8309
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.7419
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9059
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6259
AMES Toxicity	Non AMES toxic	0.9424
Carcinogens	Non-carcinogens	0.6749
Fish Toxicity	High FHMT	0.8658
Tetrahymena Pyriformis Toxicity	High TPT	0.9948
Honey Bee Toxicity	High HBT	0.7033
Biodegradation	Not ready biodegradable	0.9818
Acute Oral Toxicity	III	0.6169
Carcinogenicity (Three-class)	Non-required	0.6587

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.0838	LogS
Caco-2 Permeability	1.6859	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6811	LD50, mol/kg
Fish Toxicity	0.2807	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	2.3867	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	Phenylpropanes Hydrocarbon derivatives Meta cresols 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Toluenes
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Diphenylmethane - Phenylpropane - M-cresol - 1-hydroxy-2-unsubstituted benzenoid - 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.