TERT-BUTYL PEROXYBENZOATE

From www.fda.gov

2D Structure
CID	11966
IUPAC Name	tert-butyl benzenecarboperoxoate
InChI	InChI=1S/C11H14O3/c1-11(2,3)14-13-10(12)9-7-5-4-6-8-9/h4-8H,1-3H3
InChI Key	GJBRNHKUVLOCEB-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C)OOC(=O)C1=CC=CC=C1
Molecular Formula	C11H14O3
Wikipedia	tert-butyl peroxybenzoate

From Pubchem

Property Name	Property Value
Molecular Weight	194.23
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Complexity	187.0
CACTVS Substructure Key Fingerprint	A A A D c c B w 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 A A A A A A A A A A A B A A A A G g A A B A A A D E S 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 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	35.5
Monoisotopic Mass	194.094
Exact Mass	194.094
XLogP3	None
XLogP3-AA	2.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
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+	0.9634
Human Intestinal Absorption	HIA+	0.9972
Caco-2 Permeability	Caco2+	0.6980
P-glycoprotein Substrate	Non-substrate	0.6826
P-glycoprotein Inhibitor	Non-inhibitor	0.7069
P-glycoprotein Inhibitor	Non-inhibitor	0.9305
Renal Organic Cation Transporter	Non-inhibitor	0.9230
Distribution
Subcellular localization	Mitochondria	0.8485
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8501
CYP450 2D6 Substrate	Non-substrate	0.9141
CYP450 3A4 Substrate	Non-substrate	0.5124
CYP450 1A2 Inhibitor	Non-inhibitor	0.7917
CYP450 2C9 Inhibitor	Non-inhibitor	0.6471
CYP450 2D6 Inhibitor	Non-inhibitor	0.9358
CYP450 2C19 Inhibitor	Non-inhibitor	0.8791
CYP450 3A4 Inhibitor	Non-inhibitor	0.9019
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8218
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9937
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9483
AMES Toxicity	Non AMES toxic	0.5457
Carcinogens	Carcinogens	0.5548
Fish Toxicity	High FHMT	0.7495
Tetrahymena Pyriformis Toxicity	High TPT	0.5245
Honey Bee Toxicity	High HBT	0.8344
Biodegradation	Not ready biodegradable	0.8166
Acute Oral Toxicity	III	0.8515
Carcinogenicity (Three-class)	Non-required	0.5187

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.1542	LogS
Caco-2 Permeability	1.3838	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.2516	LD50, mol/kg
Fish Toxicity	1.2309	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.1773	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Peroxybenzoic acids and derivatives
Alternative Parents	Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organooxygen compounds Benzoyl derivatives Peroxycarboxylic acids and derivatives Organic salts Carboxylic acid salts
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Peroxybenzoate - Benzoyl - Peroxycarboxylic acid or derivatives - Carboxylic acid salt - Monocarboxylic acid or derivatives - 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 peroxybenzoic acids and derivatives. These are organic compounds with a structure containing a benzoic acid or a derivative thereof.