Dodecanoic acid, 12-amino-

From www.fda.gov

2D Structure
CID	69661
IUPAC Name	12-aminododecanoic acid
InChI	InChI=1S/C12H25NO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11,13H2,(H,14,15)
InChI Key	PBLZLIFKVPJDCO-UHFFFAOYSA-N
Canonical SMILES	C(CCCCCC(=O)O)CCCCCN
Molecular Formula	C12H25NO2
Wikipedia	12-aminododecanoic acid

From Pubchem

Property Name	Property Value
Molecular Weight	215.337
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	11
Complexity	149.0
CACTVS Substructure Key Fingerprint	A A A D c e B y 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 H g A Q C A A A C A D B g A Q A C A B A A g A I A A C Q C A A A A A A A A A A A A I E A A A A A A B I A g A A A Q A A E E A A A A A G Y 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	63.3
Monoisotopic Mass	215.189
Exact Mass	215.189
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	15
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+	0.8511
Human Intestinal Absorption	HIA+	0.9393
Caco-2 Permeability	Caco2-	0.7319
P-glycoprotein Substrate	Non-substrate	0.7044
P-glycoprotein Inhibitor	Non-inhibitor	0.9791
P-glycoprotein Inhibitor	Non-inhibitor	0.9276
Renal Organic Cation Transporter	Non-inhibitor	0.7984
Distribution
Subcellular localization	Lysosome	0.4827
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8877
CYP450 2D6 Substrate	Non-substrate	0.7767
CYP450 3A4 Substrate	Non-substrate	0.7833
CYP450 1A2 Inhibitor	Non-inhibitor	0.9190
CYP450 2C9 Inhibitor	Non-inhibitor	0.9540
CYP450 2D6 Inhibitor	Non-inhibitor	0.9711
CYP450 2C19 Inhibitor	Non-inhibitor	0.9777
CYP450 3A4 Inhibitor	Non-inhibitor	0.9546
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9796
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8804
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9005
AMES Toxicity	Non AMES toxic	0.9133
Carcinogens	Non-carcinogens	0.7591
Fish Toxicity	Low FHMT	0.7963
Tetrahymena Pyriformis Toxicity	Low TPT	0.9388
Honey Bee Toxicity	Low HBT	0.5754
Biodegradation	Ready biodegradable	0.8797
Acute Oral Toxicity	IV	0.6342
Carcinogenicity (Three-class)	Non-required	0.5860

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.9811	LogS
Caco-2 Permeability	0.7972	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.1766	LD50, mol/kg
Fish Toxicity	3.1262	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.9486	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	Organopnictogen compounds Amino acids Monocarboxylic acids and derivatives Carbonyl compounds Monoalkylamines Hydrocarbon derivatives Amino fatty acids Straight chain fatty acids Organic oxides Carboxylic acids
Molecular Framework	Aliphatic acyclic compounds
Substituents	Medium-chain fatty acid - Amino fatty acid - Straight chain fatty acid - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Primary amine - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Primary aliphatic amine - Amine - Carbonyl group - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - 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.