2,4-DI-TERT-BUTYLPHENYL 3,5-DI-TERT-BUTYL-4-HYDROXYBENZOATE

Mainterm	2,4-DI-TERT-BUTYLPHENYL 3,5-DI-TERT-BUTYL-4-HYDROXYBENZOATE
CAS Reg.No.(or other ID)	4221-80-1
Regnum	178.2010

From www.fda.gov

2D Structure
CID	77897
IUPAC Name	(2,4-ditert-butylphenyl) 3,5-ditert-butyl-4-hydroxybenzoate
InChI	InChI=1S/C29H42O3/c1-26(2,3)19-13-14-23(20(17-19)27(4,5)6)32-25(31)18-15-21(28(7,8)9)24(30)22(16-18)29(10,11)12/h13-17,30H,1-12H3
InChI Key	KJYSXRBJOSZLEL-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C)C1=CC(=C(C=C1)OC(=O)C2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)C(C)(C)C
Molecular Formula	C29H42O3
Wikipedia	tetrabutyl phenyl hydroxybenzoate

From Pubchem

Property Name	Property Value
Molecular Weight	438.652
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Complexity	613.0
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 k I A A I i A E G C M g M J j K G N R q C e y C k w B E I u Y e I 7 P z 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	438.313
Exact Mass	438.313
XLogP3	None
XLogP3-AA	9.7
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+	0.8554
Human Intestinal Absorption	HIA+	0.9923
Caco-2 Permeability	Caco2+	0.8597
P-glycoprotein Substrate	Non-substrate	0.5493
P-glycoprotein Inhibitor	Non-inhibitor	0.6707
P-glycoprotein Inhibitor	Non-inhibitor	0.8892
Renal Organic Cation Transporter	Non-inhibitor	0.8899
Distribution
Subcellular localization	Mitochondria	0.9560
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7065
CYP450 2D6 Substrate	Non-substrate	0.8533
CYP450 3A4 Substrate	Substrate	0.5620
CYP450 1A2 Inhibitor	Inhibitor	0.5329
CYP450 2C9 Inhibitor	Inhibitor	0.7082
CYP450 2D6 Inhibitor	Non-inhibitor	0.9383
CYP450 2C19 Inhibitor	Non-inhibitor	0.5918
CYP450 3A4 Inhibitor	Non-inhibitor	0.8306
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7009
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9877
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9085
AMES Toxicity	Non AMES toxic	0.9283
Carcinogens	Non-carcinogens	0.7076
Fish Toxicity	High FHMT	0.9603
Tetrahymena Pyriformis Toxicity	High TPT	0.9516
Honey Bee Toxicity	High HBT	0.8470
Biodegradation	Not ready biodegradable	0.9711
Acute Oral Toxicity	III	0.8501
Carcinogenicity (Three-class)	Non-required	0.5943

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.6627	LogS
Caco-2 Permeability	1.2572	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2541	LD50, mol/kg
Fish Toxicity	-0.6611	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	2.0696	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 Phenols Phenylpropanes Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organooxygen compounds Benzoyl derivatives Phenoxy compounds Phenol esters
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Depside backbone - P-hydroxybenzoic acid ester - Benzoate ester - Phenol ester - Benzoic acid or derivatives - Phenylpropane - Phenoxy compound - Benzoyl - Phenol - Monocyclic benzene moiety - Benzenoid - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen 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).