LAUROYL PEROXIDE

From www.fda.gov

2D Structure
CID	7773
IUPAC Name	dodecanoyl dodecaneperoxoate
InChI	InChI=1S/C24H46O4/c1-3-5-7-9-11-13-15-17-19-21-23(25)27-28-24(26)22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3
InChI Key	YIVJZNGAASQVEM-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC
Molecular Formula	(C11H23CO)2O2
Wikipedia	lauroyl peroxide

From Pubchem

Property Name	Property Value
Molecular Weight	398.628
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	23
Complexity	321.0
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 C A C 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 y K 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 = =
Topological Polar Surface Area	52.6
Monoisotopic Mass	398.34
Exact Mass	398.34
XLogP3	None
XLogP3-AA	10.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	28
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+	0.9775
Human Intestinal Absorption	HIA+	0.9574
Caco-2 Permeability	Caco2+	0.5904
P-glycoprotein Substrate	Non-substrate	0.6581
P-glycoprotein Inhibitor	Non-inhibitor	0.7514
P-glycoprotein Inhibitor	Non-inhibitor	0.8852
Renal Organic Cation Transporter	Non-inhibitor	0.9354
Distribution
Subcellular localization	Mitochondria	0.7000
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8900
CYP450 2D6 Substrate	Non-substrate	0.8784
CYP450 3A4 Substrate	Non-substrate	0.6190
CYP450 1A2 Inhibitor	Non-inhibitor	0.7722
CYP450 2C9 Inhibitor	Non-inhibitor	0.8826
CYP450 2D6 Inhibitor	Non-inhibitor	0.9316
CYP450 2C19 Inhibitor	Non-inhibitor	0.9010
CYP450 3A4 Inhibitor	Non-inhibitor	0.9614
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9411
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9513
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8688
AMES Toxicity	Non AMES toxic	0.9132
Carcinogens	Non-carcinogens	0.5100
Fish Toxicity	High FHMT	0.9732
Tetrahymena Pyriformis Toxicity	High TPT	0.9747
Honey Bee Toxicity	High HBT	0.6849
Biodegradation	Ready biodegradable	0.8843
Acute Oral Toxicity	IV	0.6401
Carcinogenicity (Three-class)	Non-required	0.7013

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.4220	LogS
Caco-2 Permeability	0.3965	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6318	LD50, mol/kg
Fish Toxicity	0.2811	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5368	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Dicarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Diacyl peroxides
Alternative Parents	Organic oxides Hydrocarbon derivatives Peroxycarboxylic acids and derivatives Carbonyl compounds Organic salts Carboxylic acid salts
Molecular Framework	Aliphatic acyclic compounds
Substituents	Diacyl peroxide - Peroxycarboxylic acid or derivatives - Carboxylic acid salt - 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 diacyl peroxides. These are organooxygen compounds containing a peroxide disubstituted with acyl groups.