1,4-BENZENEDICARBOXYLIC ACID, BIS(2-(1,1-DIMETHYLETHYL)-6-((3-(1,1-DIMETHYLETHYL)-2-HYDROXY-5-METHYLPHENYL)METHYL)-4-METHYLPHENYL)ESTER

Mainterm	1,4-BENZENEDICARBOXYLIC ACID, BIS(2-(1,1-DIMETHYLETHYL)-6-((3-(1,1-DIMETHYLETHYL)-2-HYDROXY-5-METHYLPHENYL)METHYL)-4-METHYLPHENYL)ESTER
CAS Reg.No.(or other ID)	57569-40-1
Regnum	175.105 178.2010

From www.fda.gov

2D Structure
CID	171598
IUPAC Name	bis[2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl] benzene-1,4-dicarboxylate
InChI	InChI=1S/C54H66O6/c1-31-21-37(45(55)41(25-31)51(5,6)7)29-39-23-33(3)27-43(53(11,12)13)47(39)59-49(57)35-17-19-36(20-18-35)50(58)60-48-40(24-34(4)28-44(48)54(14,15)16)30-38-22-32(2)26-42(46(38)56)52(8,9)10/h17-28,55-56H,29-30H2,1-16H3
InChI Key	JWXSMZJIYUUXSV-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)C3=CC=C(C=C3)C(=O)OC4=C(C=C(C=C4C(C)(C)C)C)CC5=C(C(=CC(=C5)C)C(C)(C)C)O
Molecular Formula	C54H66O6

From Pubchem

Property Name	Property Value
Molecular Weight	811.116
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	14
Complexity	1290.0
CACTVS Substructure Key Fingerprint	A A A D c f B 8 O 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 M G D A A A A A A A B V 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 k I A A I i A E E C M g M J j K G N R q C e y C k w B E I u Y e I 6 P y P 4 A A C A A A I A A D A A A Q A A B A A A A A A A A A A A A = =
Topological Polar Surface Area	93.1
Monoisotopic Mass	810.486
Exact Mass	810.486
XLogP3	None
XLogP3-AA	16.0
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	60
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+	0.7738
Human Intestinal Absorption	HIA+	0.8874
Caco-2 Permeability	Caco2+	0.5298
P-glycoprotein Substrate	Substrate	0.5806
P-glycoprotein Inhibitor	Non-inhibitor	0.6834
P-glycoprotein Inhibitor	Inhibitor	0.5816
Renal Organic Cation Transporter	Non-inhibitor	0.9002
Distribution
Subcellular localization	Mitochondria	0.9424
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7681
CYP450 2D6 Substrate	Non-substrate	0.8902
CYP450 3A4 Substrate	Substrate	0.5782
CYP450 1A2 Inhibitor	Non-inhibitor	0.8162
CYP450 2C9 Inhibitor	Inhibitor	0.6444
CYP450 2D6 Inhibitor	Non-inhibitor	0.9414
CYP450 2C19 Inhibitor	Non-inhibitor	0.7199
CYP450 3A4 Inhibitor	Non-inhibitor	0.8429
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7202
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9842
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8399
AMES Toxicity	Non AMES toxic	0.9195
Carcinogens	Non-carcinogens	0.7908
Fish Toxicity	High FHMT	0.9825
Tetrahymena Pyriformis Toxicity	High TPT	0.9857
Honey Bee Toxicity	High HBT	0.7336
Biodegradation	Not ready biodegradable	0.9755
Acute Oral Toxicity	III	0.8203
Carcinogenicity (Three-class)	Non-required	0.6630

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.4008	LogS
Caco-2 Permeability	0.4054	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4874	LD50, mol/kg
Fish Toxicity	-0.0870	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.9862	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Phenylpropanoids and polyketides
Class	Depsides and depsidones
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Depsides and depsidones
Alternative Parents	Carboxylic acid esters Diphenylmethanes Phenoxy compounds Phenylpropanes Para cresols Hydrocarbon derivatives Toluenes Organic oxides Organooxygen compounds P-phthalic acid and derivatives Benzoyl derivatives Dicarboxylic acids and derivatives Phenol esters Benzoic acid esters
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Depside backbone - Diphenylmethane - Phthalate ester - Para-phthalic acid ester - Para_phthalic_acid - Benzoate ester - Phenol ester - Benzoic acid or derivatives - Phenylpropane - Phenoxy compound - Benzoyl - P-cresol - Toluene - Phenol - Benzenoid - Dicarboxylic acid or derivatives - Monocyclic benzene moiety - Carboxylic acid ester - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).