PENTAERYTHRITOL TETRABENZOATE

Mainterm	PENTAERYTHRITOL TETRABENZOATE
CAS Reg.No.(or other ID)	4196-86-5
Regnum	175.105

From www.fda.gov

2D Structure
CID	20167
IUPAC Name	[3-benzoyloxy-2,2-bis(benzoyloxymethyl)propyl] benzoate
InChI	InChI=1S/C33H28O8/c34-29(25-13-5-1-6-14-25)38-21-33(22-39-30(35)26-15-7-2-8-16-26,23-40-31(36)27-17-9-3-10-18-27)24-41-32(37)28-19-11-4-12-20-28/h1-20H,21-24H2
InChI Key	MINJAOUGXYRTEI-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C(C=C1)C(=O)OCC(COC(=O)C2=CC=CC=C2)(COC(=O)C3=CC=CC=C3)COC(=O)C4=CC=CC=C4
Molecular Formula	C33H28O8
Wikipedia	pentaerythrityl tetrabenzoate

From Pubchem

Property Name	Property Value
Molecular Weight	552.579
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	16
Complexity	704.0
CACTVS Substructure Key Fingerprint	A A A D c e 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 A A A A D g C g m A I w C I A A B A C I A i D S C A A C A A A k A A A I i A E A C M g I J j K A N R i C M Q A l w A E I q Y e I y C C 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 A A A A = =
Topological Polar Surface Area	105.0
Monoisotopic Mass	552.178
Exact Mass	552.178
XLogP3	None
XLogP3-AA	6.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	41
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+	0.9830
Human Intestinal Absorption	HIA+	0.9406
Caco-2 Permeability	Caco2+	0.6218
P-glycoprotein Substrate	Non-substrate	0.6518
P-glycoprotein Inhibitor	Non-inhibitor	0.8137
P-glycoprotein Inhibitor	Non-inhibitor	0.7019
Renal Organic Cation Transporter	Non-inhibitor	0.7785
Distribution
Subcellular localization	Mitochondria	0.8916
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8434
CYP450 2D6 Substrate	Non-substrate	0.9367
CYP450 3A4 Substrate	Non-substrate	0.7186
CYP450 1A2 Inhibitor	Non-inhibitor	0.6799
CYP450 2C9 Inhibitor	Non-inhibitor	0.5706
CYP450 2D6 Inhibitor	Non-inhibitor	0.9133
CYP450 2C19 Inhibitor	Inhibitor	0.6201
CYP450 3A4 Inhibitor	Non-inhibitor	0.8310
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.5798
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9793
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9585
AMES Toxicity	Non AMES toxic	0.9186
Carcinogens	Non-carcinogens	0.6184
Fish Toxicity	High FHMT	0.9654
Tetrahymena Pyriformis Toxicity	High TPT	0.9956
Honey Bee Toxicity	High HBT	0.6923
Biodegradation	Not ready biodegradable	0.8376
Acute Oral Toxicity	III	0.8607
Carcinogenicity (Three-class)	Non-required	0.5575

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.1866	LogS
Caco-2 Permeability	0.9333	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4204	LD50, mol/kg
Fish Toxicity	-0.4293	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.4760	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 Hydrocarbon derivatives Organic oxides Organooxygen compounds Benzoyl derivatives Benzoic acid esters
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Tetracarboxylic acid or derivatives - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Benzenoid - Monocyclic benzene moiety - Carboxylic acid ester - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - 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.