NEODECANOIC ACID

From www.fda.gov

2D Structure
CID	62838
IUPAC Name	7,7-dimethyloctanoic acid
InChI	InChI=1S/C10H20O2/c1-10(2,3)8-6-4-5-7-9(11)12/h4-8H2,1-3H3,(H,11,12)
InChI Key	YPIFGDQKSSMYHQ-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C)CCCCCC(=O)O
Molecular Formula	C10H20O2

From Pubchem

Property Name	Property Value
Molecular Weight	172.268
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Complexity	133.0
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 C A A A D g C A g A A C C A A A A g 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 Q A A E A A A A A A G I y O C N 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	37.3
Monoisotopic Mass	172.146
Exact Mass	172.146
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
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+	0.9795
Human Intestinal Absorption	HIA+	0.9619
Caco-2 Permeability	Caco2+	0.7562
P-glycoprotein Substrate	Non-substrate	0.5727
P-glycoprotein Inhibitor	Non-inhibitor	0.9502
P-glycoprotein Inhibitor	Non-inhibitor	0.7457
Renal Organic Cation Transporter	Non-inhibitor	0.9312
Distribution
Subcellular localization	Mitochondria	0.7016
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7886
CYP450 2D6 Substrate	Non-substrate	0.8963
CYP450 3A4 Substrate	Substrate	0.5060
CYP450 1A2 Inhibitor	Inhibitor	0.6691
CYP450 2C9 Inhibitor	Non-inhibitor	0.7989
CYP450 2D6 Inhibitor	Non-inhibitor	0.9609
CYP450 2C19 Inhibitor	Non-inhibitor	0.9315
CYP450 3A4 Inhibitor	Non-inhibitor	0.9604
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9745
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9775
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8866
AMES Toxicity	Non AMES toxic	0.9431
Carcinogens	Non-carcinogens	0.5955
Fish Toxicity	High FHMT	0.9227
Tetrahymena Pyriformis Toxicity	High TPT	0.9996
Honey Bee Toxicity	High HBT	0.7205
Biodegradation	Not ready biodegradable	0.7379
Acute Oral Toxicity	III	0.6985
Carcinogenicity (Three-class)	Non-required	0.7155

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.1854	LogS
Caco-2 Permeability	1.3677	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5506	LD50, mol/kg
Fish Toxicity	1.9546	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7049	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acids and conjugates
Intermediate Tree Nodes	Not available
Direct Parent	Medium-chain fatty acids
Alternative Parents	Monocarboxylic acids and derivatives Carbonyl compounds Hydrocarbon derivatives Branched fatty acids Organic oxides Carboxylic acids
Molecular Framework	Aliphatic acyclic compounds
Substituents	Medium-chain fatty acid - Branched fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.