(1,1,4,4-TETRAMETHYLTETRAMETHYLENE)BIS(TERT-BUTYL PEROXIDE)

Mainterm	(1,1,4,4-TETRAMETHYLTETRAMETHYLENE)BIS(TERT-BUTYL PEROXIDE)
CAS Reg.No.(or other ID)	78-63-7
Regnum	177.2600 177.1520

From www.fda.gov

2D Structure
CID	6545
IUPAC Name	2,5-bis(tert-butylperoxy)-2,5-dimethylhexane
InChI	InChI=1S/C16H34O4/c1-13(2,3)17-19-15(7,8)11-12-16(9,10)20-18-14(4,5)6/h11-12H2,1-10H3
InChI Key	DMWVYCCGCQPJEA-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C
Molecular Formula	C16H34O4
Wikipedia	2,5-dimethyl-2,5-di-(tert-butylperoxy)hexane

From Pubchem

Property Name	Property Value
Molecular Weight	290.444
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	9
Complexity	252.0
CACTVS Substructure Key Fingerprint	A A A D c f 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 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 E S A g A A C 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 I A A A A A A A A E A A A A A A H A A A A 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 = =
Topological Polar Surface Area	36.9
Monoisotopic Mass	290.246
Exact Mass	290.246
XLogP3	None
XLogP3-AA	3.9
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+	0.9773
Human Intestinal Absorption	HIA+	0.9719
Caco-2 Permeability	Caco2+	0.6014
P-glycoprotein Substrate	Non-substrate	0.6622
P-glycoprotein Inhibitor	Non-inhibitor	0.7675
P-glycoprotein Inhibitor	Non-inhibitor	0.9380
Renal Organic Cation Transporter	Non-inhibitor	0.9246
Distribution
Subcellular localization	Mitochondria	0.7151
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8150
CYP450 2D6 Substrate	Non-substrate	0.8495
CYP450 3A4 Substrate	Substrate	0.5539
CYP450 1A2 Inhibitor	Non-inhibitor	0.8871
CYP450 2C9 Inhibitor	Non-inhibitor	0.8685
CYP450 2D6 Inhibitor	Non-inhibitor	0.9512
CYP450 2C19 Inhibitor	Non-inhibitor	0.8804
CYP450 3A4 Inhibitor	Non-inhibitor	0.9092
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9023
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9225
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9223
AMES Toxicity	Non AMES toxic	0.9133
Carcinogens	Carcinogens	0.6664
Fish Toxicity	Low FHMT	0.6399
Tetrahymena Pyriformis Toxicity	Low TPT	0.9058
Honey Bee Toxicity	High HBT	0.8556
Biodegradation	Not ready biodegradable	0.7807
Acute Oral Toxicity	IV	0.5563
Carcinogenicity (Three-class)	Non-required	0.5295

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.6908	LogS
Caco-2 Permeability	0.9608	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.3027	LD50, mol/kg
Fish Toxicity	1.3370	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.8069	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organic oxides
Subclass	Organic peroxides
Intermediate Tree Nodes	Not available
Direct Parent	Dialkyl peroxides
Alternative Parents	Organooxygen compounds Hydrocarbon derivatives
Molecular Framework	Aliphatic acyclic compounds
Substituents	Dialkyl peroxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as dialkyl peroxides. These are organic compounds containing a peroxide group substituted by two alkyl groups.