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

Mainterm	2,2'-METHYLENEBIS(4-METHYL-6-TERT-BUTYLPHENOL) MONOACRYLATE
CAS Reg.No.(or other ID)	61167-58-6
Regnum

From www.fda.gov

2D Structure
CID	109058
IUPAC Name	[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] prop-2-enoate
InChI	InChI=1S/C26H34O3/c1-10-22(27)29-24-19(12-17(3)14-21(24)26(7,8)9)15-18-11-16(2)13-20(23(18)28)25(4,5)6/h10-14,28H,1,15H2,2-9H3
InChI Key	IORUEKDKNHHQAL-UHFFFAOYSA-N
Canonical SMILES	CC1=CC(=C(C(=C1)C(C)(C)C)O)CC2=C(C(=CC(=C2)C)C(C)(C)C)OC(=O)C=C
Molecular Formula	C26H34O3
Wikipedia	2-tert-butyl-6-(3-tert-butyl-2-hydroxy-5-methylbenzyl)-4-methylphenyl acrylate

From Pubchem

Property Name	Property Value
Molecular Weight	394.555
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Complexity	568.0
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 D o A A B g C I A i D S C A A C C A A g I A A I i A A E C M g M J i K G M R q C e i C k w B E I u I e A 4 O w 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	46.5
Monoisotopic Mass	394.251
Exact Mass	394.251
XLogP3	None
XLogP3-AA	7.9
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	29
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+	0.8972
Human Intestinal Absorption	HIA+	0.9864
Caco-2 Permeability	Caco2+	0.7704
P-glycoprotein Substrate	Substrate	0.5191
P-glycoprotein Inhibitor	Inhibitor	0.6336
P-glycoprotein Inhibitor	Non-inhibitor	0.5390
Renal Organic Cation Transporter	Non-inhibitor	0.8702
Distribution
Subcellular localization	Mitochondria	0.9252
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7422
CYP450 2D6 Substrate	Non-substrate	0.8784
CYP450 3A4 Substrate	Substrate	0.5988
CYP450 1A2 Inhibitor	Non-inhibitor	0.7107
CYP450 2C9 Inhibitor	Inhibitor	0.7517
CYP450 2D6 Inhibitor	Non-inhibitor	0.9330
CYP450 2C19 Inhibitor	Inhibitor	0.6154
CYP450 3A4 Inhibitor	Inhibitor	0.5530
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5251
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9782
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8843
AMES Toxicity	Non AMES toxic	0.8123
Carcinogens	Non-carcinogens	0.7692
Fish Toxicity	High FHMT	0.9971
Tetrahymena Pyriformis Toxicity	High TPT	0.9987
Honey Bee Toxicity	High HBT	0.8457
Biodegradation	Not ready biodegradable	0.9889
Acute Oral Toxicity	III	0.8966
Carcinogenicity (Three-class)	Non-required	0.6060

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-5.0313	LogS
Caco-2 Permeability	1.1451	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.3096	LD50, mol/kg
Fish Toxicity	-0.3580	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	2.3804	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 Para cresols Monocarboxylic acids and derivatives Hydrocarbon derivatives Acrylic acid esters Organic oxides Toluenes Enoate esters Phenoxy compounds Phenol esters Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Diphenylmethane - Phenol ester - Phenylpropane - Phenoxy compound - P-cresol - Toluene - Phenol - Acrylic acid ester - Acrylic acid or derivatives - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonyl group - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - 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.