12-HYDROXYSTEARIC ACID

General Information

From www.fda.gov

2D Structure
CID	7789
IUPAC Name	12-hydroxyoctadecanoic acid
InChI	InChI=1S/C18H36O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h17,19H,2-16H2,1H3,(H,20,21)
InChI Key	ULQISTXYYBZJSJ-UHFFFAOYSA-N
Canonical SMILES	CCCCCCC(CCCCCCCCCCC(=O)O)O
Molecular Formula	C18H36O3
Wikipedia	12-hydroxystearic acid

From Pubchem

Property Name	Property Value
Molecular Weight	300.483
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	16
Complexity	229.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 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 C B S g g A I 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 E B I A A A A A Q 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	57.5
Monoisotopic Mass	300.266
Exact Mass	300.266
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	21
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

From Pubchem

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.7902
Human Intestinal Absorption	HIA+	0.9867
Caco-2 Permeability	Caco2+	0.7211
P-glycoprotein Substrate	Non-substrate	0.5097
P-glycoprotein Inhibitor	Non-inhibitor	0.9661
P-glycoprotein Inhibitor	Non-inhibitor	0.8312
Renal Organic Cation Transporter	Non-inhibitor	0.9258
Distribution
Subcellular localization	Mitochondria	0.7641
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8224
CYP450 2D6 Substrate	Non-substrate	0.8854
CYP450 3A4 Substrate	Non-substrate	0.6621
CYP450 1A2 Inhibitor	Inhibitor	0.5836
CYP450 2C9 Inhibitor	Non-inhibitor	0.9040
CYP450 2D6 Inhibitor	Non-inhibitor	0.9476
CYP450 2C19 Inhibitor	Non-inhibitor	0.9449
CYP450 3A4 Inhibitor	Non-inhibitor	0.9361
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9411
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9458
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8291
AMES Toxicity	Non AMES toxic	0.9861
Carcinogens	Non-carcinogens	0.7067
Fish Toxicity	High FHMT	0.8340
Tetrahymena Pyriformis Toxicity	High TPT	0.9902
Honey Bee Toxicity	High HBT	0.6427
Biodegradation	Ready biodegradable	0.9022
Acute Oral Toxicity	III	0.5181
Carcinogenicity (Three-class)	Non-required	0.7272

From admetSAR

Model	Value	Unit
Absorption
Aqueous solubility	-2.8997	LogS
Caco-2 Permeability	0.9937	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.3797	LD50, mol/kg
Fish Toxicity	2.1292	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.6960	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	Long-chain fatty acids
Alternative Parents	Monocarboxylic acids and derivatives Carbonyl compounds Hydroxy fatty acids Hydrocarbon derivatives Organic oxides Carboxylic acids Secondary alcohols
Molecular Framework	Aliphatic acyclic compounds
Substituents	Long-chain fatty acid - Hydroxy fatty acid - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

From ClassyFire