PEROXYOCTANOIC ACID

From www.fda.gov

2D Structure
CID	10313247
IUPAC Name	octaneperoxoic acid
InChI	InChI=1S/C8H16O3/c1-2-3-4-5-6-7-8(9)11-10/h10H,2-7H2,1H3
InChI Key	CVXHBROPWMVEQO-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCC(=O)OO
Molecular Formula	C8H16O3
Wikipedia	peroxyoctanoic acid

From Pubchem

Property Name	Property Value
Molecular Weight	160.213
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Complexity	102.0
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 D 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	46.5
Monoisotopic Mass	160.11
Exact Mass	160.11
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
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+	0.9605
Human Intestinal Absorption	HIA+	0.9427
Caco-2 Permeability	Caco2+	0.5991
P-glycoprotein Substrate	Non-substrate	0.6519
P-glycoprotein Inhibitor	Non-inhibitor	0.8909
P-glycoprotein Inhibitor	Non-inhibitor	0.9563
Renal Organic Cation Transporter	Non-inhibitor	0.9229
Distribution
Subcellular localization	Mitochondria	0.5841
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8242
CYP450 2D6 Substrate	Non-substrate	0.8730
CYP450 3A4 Substrate	Non-substrate	0.6629
CYP450 1A2 Inhibitor	Non-inhibitor	0.5786
CYP450 2C9 Inhibitor	Non-inhibitor	0.8256
CYP450 2D6 Inhibitor	Non-inhibitor	0.9285
CYP450 2C19 Inhibitor	Non-inhibitor	0.8610
CYP450 3A4 Inhibitor	Non-inhibitor	0.9590
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9273
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9524
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8118
AMES Toxicity	Non AMES toxic	0.8223
Carcinogens	Non-carcinogens	0.5911
Fish Toxicity	High FHMT	0.9270
Tetrahymena Pyriformis Toxicity	High TPT	0.9954
Honey Bee Toxicity	High HBT	0.6700
Biodegradation	Ready biodegradable	0.6434
Acute Oral Toxicity	IV	0.5414
Carcinogenicity (Three-class)	Non-required	0.6164

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.6433	LogS
Caco-2 Permeability	0.5794	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5643	LD50, mol/kg
Fish Toxicity	1.6279	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.4270	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
Alternative Parents	Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organic hydroperoxides Peroxols Carbonyl compounds Organic salts Carboxylic acid salts
Molecular Framework	Aliphatic acyclic compounds
Substituents	Peroxycarboxylic acid - Hydroperoxide - Carboxylic acid salt - Peroxol - 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. These are organic acids with the general formula [H]OOC(R)=O (R = H, organyl group).