BUTYLPEROXYBENZOATE, P-TERT-

From www.fda.gov

2D Structure
CID	74379
IUPAC Name	4-tert-butylbenzenecarboperoxoic acid
InChI	InChI=1S/C11H14O3/c1-11(2,3)9-6-4-8(5-7-9)10(12)14-13/h4-7,13H,1-3H3
InChI Key	TZAJCDOWOPBMKD-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C)C1=CC=C(C=C1)C(=O)OO
Molecular Formula	C11H14O3
Wikipedia	p-tert-butylperbenzoic acid

From Pubchem

Property Name	Property Value
Molecular Weight	194.23
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Complexity	197.0
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 D A A A D g 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 P C P w 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	46.5
Monoisotopic Mass	194.094
Exact Mass	194.094
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+	0.9552
Human Intestinal Absorption	HIA+	0.9624
Caco-2 Permeability	Caco2+	0.6302
P-glycoprotein Substrate	Non-substrate	0.6974
P-glycoprotein Inhibitor	Non-inhibitor	0.8832
P-glycoprotein Inhibitor	Non-inhibitor	0.9727
Renal Organic Cation Transporter	Non-inhibitor	0.9429
Distribution
Subcellular localization	Mitochondria	0.8252
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8085
CYP450 2D6 Substrate	Non-substrate	0.9114
CYP450 3A4 Substrate	Non-substrate	0.5752
CYP450 1A2 Inhibitor	Non-inhibitor	0.8946
CYP450 2C9 Inhibitor	Non-inhibitor	0.7061
CYP450 2D6 Inhibitor	Non-inhibitor	0.9202
CYP450 2C19 Inhibitor	Non-inhibitor	0.9451
CYP450 3A4 Inhibitor	Non-inhibitor	0.8844
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9480
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9951
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9531
AMES Toxicity	AMES toxic	0.5821
Carcinogens	Carcinogens	0.5672
Fish Toxicity	High FHMT	0.8467
Tetrahymena Pyriformis Toxicity	High TPT	0.8481
Honey Bee Toxicity	High HBT	0.7612
Biodegradation	Not ready biodegradable	0.9729
Acute Oral Toxicity	III	0.6948
Carcinogenicity (Three-class)	Non-required	0.5913

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.0845	LogS
Caco-2 Permeability	1.0650	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4270	LD50, mol/kg
Fish Toxicity	1.4114	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8360	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	Phenylpropanes Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Benzoyl derivatives Organic hydroperoxides Peroxols Peroxycarboxylic acids Organic salts Carboxylic acid salts
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Peroxybenzoate - Phenylpropane - Benzoyl - Peroxycarboxylic acid or derivatives - Peroxycarboxylic acid - Carboxylic acid salt - Hydroperoxide - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Peroxol - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organooxygen compound - Organic salt - 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.