3,6,9-triethyl -3,6,9-trimethyl -1,2,4,5,7,8-hexoxonane

Mainterm	3,6,9-triethyl -3,6,9-trimethyl -1,2,4,5,7,8-hexoxonane
CAS Reg.No.(or other ID)	24748-23-0
Regnum

From www.fda.gov

2D Structure
CID	2734078
IUPAC Name	3,6,9-triethyl-3,6,9-trimethyl-1,2,4,5,7,8-hexaoxonane
InChI	InChI=1S/C12H24O6/c1-7-10(4)13-15-11(5,8-2)17-18-12(6,9-3)16-14-10/h7-9H2,1-6H3
InChI Key	KVWLLOIEGKLBPA-UHFFFAOYSA-N
Canonical SMILES	CCC1(OOC(OOC(OO1)(C)CC)(C)CC)C
Molecular Formula	C12H24O6
Wikipedia	3,6,9-triethyl-3,6,9-trimethyl-1,2,4,5,7,8-hexoxonane

From Pubchem

Property Name	Property Value
Molecular Weight	264.318
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	3
Complexity	213.0
CACTVS Substructure Key Fingerprint	A A A D c e B w 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 E g A A A A A G g A A B A A A C A S A g A A C 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 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 A A A A A A A A = =
Topological Polar Surface Area	55.4
Monoisotopic Mass	264.157
Exact Mass	264.157
XLogP3	None
XLogP3-AA	3.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	18
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+	0.9797
Human Intestinal Absorption	HIA+	0.9721
Caco-2 Permeability	Caco2+	0.5373
P-glycoprotein Substrate	Non-substrate	0.7221
P-glycoprotein Inhibitor	Non-inhibitor	0.6865
P-glycoprotein Inhibitor	Non-inhibitor	0.9587
Renal Organic Cation Transporter	Non-inhibitor	0.9679
Distribution
Subcellular localization	Mitochondria	0.4131
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8803
CYP450 2D6 Substrate	Non-substrate	0.8258
CYP450 3A4 Substrate	Non-substrate	0.5982
CYP450 1A2 Inhibitor	Non-inhibitor	0.7757
CYP450 2C9 Inhibitor	Non-inhibitor	0.8688
CYP450 2D6 Inhibitor	Non-inhibitor	0.9405
CYP450 2C19 Inhibitor	Non-inhibitor	0.8487
CYP450 3A4 Inhibitor	Non-inhibitor	0.9115
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9322
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9818
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9562
AMES Toxicity	Non AMES toxic	0.5982
Carcinogens	Non-carcinogens	0.5615
Fish Toxicity	Low FHMT	0.8856
Tetrahymena Pyriformis Toxicity	High TPT	0.5647
Honey Bee Toxicity	High HBT	0.8072
Biodegradation	Not ready biodegradable	0.9354
Acute Oral Toxicity	III	0.5518
Carcinogenicity (Three-class)	Non-required	0.5088

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.1841	LogS
Caco-2 Permeability	0.7616	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.1999	LD50, mol/kg
Fish Toxicity	2.1836	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.4755	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 Oxacyclic compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Dialkyl peroxide - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic heteromonocyclic 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.