PENTAERYTHRITYL TETRAKIS(3,5-DI-TERT-BUTYL-4-HYDROXYHYDROCINNAMATE)

Mainterm	PENTAERYTHRITYL TETRAKIS(3,5-DI-TERT-BUTYL-4-HYDROXYHYDROCINNAMATE)
CAS Reg.No.(or other ID)	6683-19-8
Regnum	175.105 175.300 178.3910 178.2010 178.3570 177.1680 177.2470 177.2480

From www.fda.gov

2D Structure
CID	64819
IUPAC Name	[3-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]propyl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
InChI	InChI=1S/C73H108O12/c1-65(2,3)49-33-45(34-50(61(49)78)66(4,5)6)25-29-57(74)82-41-73(42-83-58(75)30-26-46-35-51(67(7,8)9)62(79)52(36-46)68(10,11)12,43-84-59(76)31-27-47-37-53(69(13,14)15)63(80)54(38-47)70(16,17)18)44-85-60(77)32-28-48-39-55(71(19,20)21)64(81)56(40-48)72(22,23)24/h33-40,78-81H,25-32,41-44H2,1-24H3
InChI Key	BGYHLZZASRKEJE-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OCC(COC(=O)CCC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)(COC(=O)CCC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C)COC(=O)CCC4=CC(=C(C(=C4)C(C)(C)C)O)C(C)(C)C
Molecular Formula	C73H108O12
Wikipedia	pentaerythritol tetrakis(3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate)

From Pubchem

Property Name	Property Value
Molecular Weight	1177.655
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	32
Complexity	1730.0
CACTVS Substructure Key Fingerprint	A A A D c f B 8 P 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 A A A A A A A A B V A A A G g A A C A A A D g S g m A I y D o A A B g C I A i D S C A A C A A A g I A A A i A E E C I g I J j K C E R K C c A A l w B E I m A e I y O C 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	186.0
Monoisotopic Mass	1176.784
Exact Mass	1176.784
XLogP3	None
XLogP3-AA	19.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	85
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+	0.5711
Human Intestinal Absorption	HIA+	0.7895
Caco-2 Permeability	Caco2+	0.5605
P-glycoprotein Substrate	Substrate	0.6702
P-glycoprotein Inhibitor	Non-inhibitor	0.6909
P-glycoprotein Inhibitor	Inhibitor	0.7118
Renal Organic Cation Transporter	Non-inhibitor	0.7801
Distribution
Subcellular localization	Mitochondria	0.9758
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7973
CYP450 2D6 Substrate	Non-substrate	0.8799
CYP450 3A4 Substrate	Substrate	0.6183
CYP450 1A2 Inhibitor	Non-inhibitor	0.6383
CYP450 2C9 Inhibitor	Inhibitor	0.5902
CYP450 2D6 Inhibitor	Non-inhibitor	0.9208
CYP450 2C19 Inhibitor	Non-inhibitor	0.5079
CYP450 3A4 Inhibitor	Non-inhibitor	0.9111
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8531
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9036
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7603
AMES Toxicity	Non AMES toxic	0.8594
Carcinogens	Non-carcinogens	0.8027
Fish Toxicity	High FHMT	0.9907
Tetrahymena Pyriformis Toxicity	High TPT	0.9993
Honey Bee Toxicity	High HBT	0.6887
Biodegradation	Not ready biodegradable	0.9868
Acute Oral Toxicity	III	0.5232
Carcinogenicity (Three-class)	Non-required	0.6458

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.2713	LogS
Caco-2 Permeability	0.7492	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2403	LD50, mol/kg
Fish Toxicity	0.0000	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.6464	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Tetracarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Tetracarboxylic acids and derivatives
Alternative Parents	Carboxylic acid esters Phenols Phenylpropanes Fatty acid esters Hydrocarbon derivatives Organic oxides Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Tetracarboxylic acid or derivatives - Phenylpropane - Phenol - Fatty acid ester - Fatty acyl - Benzenoid - Monocyclic benzene moiety - Carboxylic acid ester - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.