Glucopon 215 UP

From www.fda.gov

2D Structure
CID	3033856
IUPAC Name	(3R,4S,5S,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol
InChI	InChI=1S/C16H32O6/c1-2-3-4-5-6-7-8-9-10-21-16-15(20)14(19)13(18)12(11-17)22-16/h12-20H,2-11H2,1H3/t12-,13-,14+,15-,16?/m1/s1
InChI Key	JDRSMPFHFNXQRB-IWQYDBTJSA-N
Canonical SMILES	CCCCCCCCCCOC1C(C(C(C(O1)CO)O)O)O
Molecular Formula	C16H32O6
Wikipedia	decyl glucoside

From Pubchem

Property Name	Property Value
Molecular Weight	320.426
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	11
Complexity	275.0
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 k 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 w g A M C C A A A B g 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 R E A I A A A A i Q A A F A A A H A A H A 4 K w 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	99.4
Monoisotopic Mass	320.22
Exact Mass	320.22
XLogP3	None
XLogP3-AA	2.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	22
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	1
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-	0.5311
Human Intestinal Absorption	HIA-	0.5967
Caco-2 Permeability	Caco2-	0.7406
P-glycoprotein Substrate	Substrate	0.6838
P-glycoprotein Inhibitor	Non-inhibitor	0.7730
P-glycoprotein Inhibitor	Non-inhibitor	0.8709
Renal Organic Cation Transporter	Non-inhibitor	0.8330
Distribution
Subcellular localization	Mitochondria	0.7706
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8441
CYP450 2D6 Substrate	Non-substrate	0.8238
CYP450 3A4 Substrate	Non-substrate	0.5586
CYP450 1A2 Inhibitor	Non-inhibitor	0.8661
CYP450 2C9 Inhibitor	Non-inhibitor	0.8839
CYP450 2D6 Inhibitor	Non-inhibitor	0.9200
CYP450 2C19 Inhibitor	Non-inhibitor	0.7443
CYP450 3A4 Inhibitor	Non-inhibitor	0.8685
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9235
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8624
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6009
AMES Toxicity	Non AMES toxic	0.8908
Carcinogens	Non-carcinogens	0.9490
Fish Toxicity	Low FHMT	0.5899
Tetrahymena Pyriformis Toxicity	High TPT	0.9725
Honey Bee Toxicity	High HBT	0.6542
Biodegradation	Ready biodegradable	0.7562
Acute Oral Toxicity	III	0.5272
Carcinogenicity (Three-class)	Non-required	0.7075

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.4197	LogS
Caco-2 Permeability	-0.3330	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.4828	LD50, mol/kg
Fish Toxicity	2.4039	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.5603	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acyl glycosides
Intermediate Tree Nodes	Not available
Direct Parent	Fatty acyl glycosides of mono- and disaccharides
Alternative Parents	Acetals Secondary alcohols Polyols Primary alcohols Hydrocarbon derivatives Alkyl glycosides Oxanes Oxacyclic compounds Hexoses O-glycosyl compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Fatty acyl glycoside of mono- or disaccharide - Alkyl glycoside - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - Monosaccharide - Oxane - Secondary alcohol - Acetal - Organoheterocyclic compound - Oxacycle - Polyol - Organooxygen compound - Primary alcohol - Hydrocarbon derivative - Organic oxygen compound - Alcohol - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. These are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.