Tert-Butylperoxy-3,5,5-trimethylhexanoate

Mainterm	Tert-Butylperoxy-3,5,5-trimethylhexanoate
CAS Reg.No.(or other ID)	13122-18-4
Regnum

From www.fda.gov

2D Structure
CID	114465
IUPAC Name	tert-butyl 3,5,5-trimethylhexaneperoxoate
InChI	InChI=1S/C13H26O3/c1-10(9-12(2,3)4)8-11(14)15-16-13(5,6)7/h10H,8-9H2,1-7H3
InChI Key	VSJBBIJIXZVVLQ-UHFFFAOYSA-N
Canonical SMILES	CC(CC(=O)OOC(C)(C)C)CC(C)(C)C
Molecular Formula	C13H26O3
Wikipedia	tert-butyl 3,5,5-trimethylhexanoylperoxide

From Pubchem

Property Name	Property Value
Molecular Weight	230.348
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Complexity	220.0
CACTVS Substructure Key Fingerprint	A A A D c e 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 A A A A A A A A A A A A A A A A A G g A A B A A A D 0 S A g A A C C A A A A A A I A A C Q C A A A A A A A A A A A A A E A A A A A A B I A A A A A A A A E A A A A A A G I S B A 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 A A A A = =
Topological Polar Surface Area	35.5
Monoisotopic Mass	230.188
Exact Mass	230.188
XLogP3	None
XLogP3-AA	4.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	16
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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+	0.9834
Human Intestinal Absorption	HIA+	0.9871
Caco-2 Permeability	Caco2+	0.5427
P-glycoprotein Substrate	Non-substrate	0.7409
P-glycoprotein Inhibitor	Non-inhibitor	0.6171
P-glycoprotein Inhibitor	Non-inhibitor	0.8606
Renal Organic Cation Transporter	Non-inhibitor	0.9463
Distribution
Subcellular localization	Mitochondria	0.7783
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8745
CYP450 2D6 Substrate	Non-substrate	0.8968
CYP450 3A4 Substrate	Non-substrate	0.5000
CYP450 1A2 Inhibitor	Non-inhibitor	0.8741
CYP450 2C9 Inhibitor	Non-inhibitor	0.8197
CYP450 2D6 Inhibitor	Non-inhibitor	0.9370
CYP450 2C19 Inhibitor	Non-inhibitor	0.8832
CYP450 3A4 Inhibitor	Non-inhibitor	0.8955
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9069
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9927
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9122
AMES Toxicity	Non AMES toxic	0.8166
Carcinogens	Carcinogens	0.7351
Fish Toxicity	Low FHMT	0.6146
Tetrahymena Pyriformis Toxicity	Low TPT	0.6764
Honey Bee Toxicity	High HBT	0.8322
Biodegradation	Not ready biodegradable	0.7278
Acute Oral Toxicity	III	0.5188
Carcinogenicity (Three-class)	Warning	0.5091

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.1230	LogS
Caco-2 Permeability	0.8344	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.4472	LD50, mol/kg
Fish Toxicity	1.9487	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.4669	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Peroxycarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Peroxycarboxylic acids and derivatives
Alternative Parents	Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Carbonyl compounds Organic salts Carboxylic acid salts
Molecular Framework	Aliphatic acyclic compounds
Substituents	Peroxycarboxylic acid or derivatives - Carboxylic acid salt - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as peroxycarboxylic acids and derivatives. These are organic acids with the general formula OOC(R)=O (R = H, organyl group).