9,10-DIHYDROXYSTEARIC ACID

From www.fda.gov

2D Structure
CID	89377
IUPAC Name	9,10-dihydroxyoctadecanoic acid
InChI	InChI=1S/C18H36O4/c1-2-3-4-5-7-10-13-16(19)17(20)14-11-8-6-9-12-15-18(21)22/h16-17,19-20H,2-15H2,1H3,(H,21,22)
InChI Key	VACHUYIREGFMSP-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCC(C(CCCCCCCC(=O)O)O)O
Molecular Formula	C18H36O4
Wikipedia	threo-9,10-dihydroxystearic acid

From Pubchem

Property Name	Property Value
Molecular Weight	316.482
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	16
Complexity	256.0
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 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 B E B I A A A A A Q A A E A A A B 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	77.8
Monoisotopic Mass	316.261
Exact Mass	316.261
XLogP3	None
XLogP3-AA	5.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	22
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
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+	0.6479
Human Intestinal Absorption	HIA+	0.8862
Caco-2 Permeability	Caco2-	0.5314
P-glycoprotein Substrate	Substrate	0.5712
P-glycoprotein Inhibitor	Non-inhibitor	0.9673
P-glycoprotein Inhibitor	Non-inhibitor	0.8861
Renal Organic Cation Transporter	Non-inhibitor	0.9455
Distribution
Subcellular localization	Mitochondria	0.7892
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8424
CYP450 2D6 Substrate	Non-substrate	0.8690
CYP450 3A4 Substrate	Non-substrate	0.6158
CYP450 1A2 Inhibitor	Non-inhibitor	0.5000
CYP450 2C9 Inhibitor	Non-inhibitor	0.9002
CYP450 2D6 Inhibitor	Non-inhibitor	0.9352
CYP450 2C19 Inhibitor	Non-inhibitor	0.9089
CYP450 3A4 Inhibitor	Non-inhibitor	0.9266
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9728
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9735
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7705
AMES Toxicity	Non AMES toxic	0.9692
Carcinogens	Non-carcinogens	0.8276
Fish Toxicity	High FHMT	0.9407
Tetrahymena Pyriformis Toxicity	High TPT	0.9975
Honey Bee Toxicity	High HBT	0.5927
Biodegradation	Ready biodegradable	0.9361
Acute Oral Toxicity	IV	0.6001
Carcinogenicity (Three-class)	Non-required	0.7556

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.7122	LogS
Caco-2 Permeability	0.1522	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.2145	LD50, mol/kg
Fish Toxicity	2.0827	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7749	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 1,2-diols
Molecular Framework	Aliphatic acyclic compounds
Substituents	Long-chain fatty acid - Hydroxy fatty acid - Secondary alcohol - 1,2-diol - 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.