DI(4-METHYLBENZOYL)PEROXIDE

From www.fda.gov

2D Structure
CID	123091
IUPAC Name	(4-methylbenzoyl) 4-methylbenzenecarboperoxoate
InChI	InChI=1S/C16H14O4/c1-11-3-7-13(8-4-11)15(17)19-20-16(18)14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChI Key	AGKBXKFWMQLFGZ-UHFFFAOYSA-N
Canonical SMILES	CC1=CC=C(C=C1)C(=O)OOC(=O)C2=CC=C(C=C2)C
Molecular Formula	C16H14O4
Wikipedia	bis(4-methylbenzoyl) peroxide

From Pubchem

Property Name	Property Value
Molecular Weight	270.284
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Complexity	302.0
CACTVS Substructure Key Fingerprint	A A A D c c B 4 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 A A A A A A A A A A B Q A A A G g A A B A A A D A C A m A A y C I A A A 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 F R C A M Q A k w A E I i Y e I y D C O Q A A A A A A A A A C A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	52.6
Monoisotopic Mass	270.089
Exact Mass	270.089
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	20
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+	0.9721
Human Intestinal Absorption	HIA+	0.9808
Caco-2 Permeability	Caco2+	0.6571
P-glycoprotein Substrate	Non-substrate	0.7017
P-glycoprotein Inhibitor	Non-inhibitor	0.7256
P-glycoprotein Inhibitor	Non-inhibitor	0.9207
Renal Organic Cation Transporter	Non-inhibitor	0.9094
Distribution
Subcellular localization	Mitochondria	0.8365
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8224
CYP450 2D6 Substrate	Non-substrate	0.9255
CYP450 3A4 Substrate	Non-substrate	0.6477
CYP450 1A2 Inhibitor	Non-inhibitor	0.5961
CYP450 2C9 Inhibitor	Non-inhibitor	0.6977
CYP450 2D6 Inhibitor	Non-inhibitor	0.9464
CYP450 2C19 Inhibitor	Non-inhibitor	0.8198
CYP450 3A4 Inhibitor	Non-inhibitor	0.9298
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7130
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9860
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9470
AMES Toxicity	Non AMES toxic	0.8602
Carcinogens	Non-carcinogens	0.5583
Fish Toxicity	High FHMT	0.9785
Tetrahymena Pyriformis Toxicity	High TPT	0.9403
Honey Bee Toxicity	High HBT	0.6667
Biodegradation	Ready biodegradable	0.5484
Acute Oral Toxicity	III	0.5481
Carcinogenicity (Three-class)	Non-required	0.6598

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.6637	LogS
Caco-2 Permeability	0.8315	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8758	LD50, mol/kg
Fish Toxicity	0.1858	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7786	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoyl peroxides
Intermediate Tree Nodes	Not available
Direct Parent	Benzoyl peroxides
Alternative Parents	Peroxycarboxylic acids and derivatives Peroxybenzoic acids and derivatives Hydrocarbon derivatives Organic oxides Organooxygen compounds Toluenes Benzoyl derivatives Dicarboxylic acids and derivatives Organic salts Carboxylic acid salts
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzoyl peroxide - Peroxybenzoate - Benzoic acid or derivatives - Benzoyl - Toluene - Dicarboxylic acid or derivatives - Peroxycarboxylic acid or derivatives - Carboxylic acid salt - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzoyl peroxides. These are organic compounds containing two benzoyl groups O-linked to each other via a peroxide group. Their skeleton has the general formula [C6H5C(O)]2O2.