2,2′-bis-(t-butylperoxydiisopropylbenzene

Mainterm	2,2′-bis-(t-butylperoxydiisopropylbenzene
CAS Reg.No.(or other ID)	25155-25-3
Regnum

From www.fda.gov

2D Structure
CID	17721
IUPAC Name	1,4-bis(2-tert-butylperoxypropan-2-yl)benzene
InChI	InChI=1S/C20H34O4/c1-17(2,3)21-23-19(7,8)15-11-13-16(14-12-15)20(9,10)24-22-18(4,5)6/h11-14H,1-10H3
InChI Key	GWQOYRSARAWVTC-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C)OOC(C)(C)C1=CC=C(C=C1)C(C)(C)OOC(C)(C)C
Molecular Formula	C20H34O4
Wikipedia	1,4-bis(1-tert-butyldioxy-1-methylethyl)benzene

From Pubchem

Property Name	Property Value
Molecular Weight	338.488
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	8
Complexity	341.0
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 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 A I A A A A C A A i B C A A A C A A A g A A A I i A A A C I g I J i K A E R C A M A A k w A E I i A e A w P A O 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	36.9
Monoisotopic Mass	338.246
Exact Mass	338.246
XLogP3	None
XLogP3-AA	4.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	24
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+	0.9575
Human Intestinal Absorption	HIA+	0.9935
Caco-2 Permeability	Caco2+	0.6914
P-glycoprotein Substrate	Non-substrate	0.6798
P-glycoprotein Inhibitor	Non-inhibitor	0.7683
P-glycoprotein Inhibitor	Non-inhibitor	0.9679
Renal Organic Cation Transporter	Non-inhibitor	0.9232
Distribution
Subcellular localization	Mitochondria	0.7711
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8149
CYP450 2D6 Substrate	Non-substrate	0.8723
CYP450 3A4 Substrate	Non-substrate	0.5000
CYP450 1A2 Inhibitor	Non-inhibitor	0.8706
CYP450 2C9 Inhibitor	Non-inhibitor	0.8015
CYP450 2D6 Inhibitor	Non-inhibitor	0.9541
CYP450 2C19 Inhibitor	Non-inhibitor	0.8475
CYP450 3A4 Inhibitor	Non-inhibitor	0.7613
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7622
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9597
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9264
AMES Toxicity	Non AMES toxic	0.9132
Carcinogens	Carcinogens	0.6020
Fish Toxicity	High FHMT	0.5000
Tetrahymena Pyriformis Toxicity	Low TPT	0.6890
Honey Bee Toxicity	High HBT	0.8606
Biodegradation	Not ready biodegradable	0.8779
Acute Oral Toxicity	III	0.5660
Carcinogenicity (Three-class)	Non-required	0.4825

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.5012	LogS
Caco-2 Permeability	1.3538	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5431	LD50, mol/kg
Fish Toxicity	0.8722	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1728	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Phenylpropanes
Intermediate Tree Nodes	Not available
Direct Parent	Phenylpropanes
Alternative Parents	Dialkyl peroxides Organooxygen compounds Hydrocarbon derivatives
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenylpropane - Dialkyl peroxide - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.