DEXTRANS (AVG M W LESS THAN 100,000)

From www.fda.gov

2D Structure
CID	4125253
IUPAC Name	2,3,4,5-tetrahydroxy-6-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhexanal
InChI	InChI=1S/C18H32O16/c19-1-5(21)9(23)10(24)6(22)3-31-17-16(30)14(28)12(26)8(34-17)4-32-18-15(29)13(27)11(25)7(2-20)33-18/h1,5-18,20-30H,2-4H2
InChI Key	FZWBNHMXJMCXLU-UHFFFAOYSA-N
Canonical SMILES	C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCC(C(C(C(C=O)O)O)O)O)O)O)O)O)O)O)O
Molecular Formula	C18H32O16
Wikipedia	Iron Dextran

From Pubchem

Property Name	Property Value
Molecular Weight	504.438
Hydrogen Bond Donor Count	11
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	11
Complexity	625.0
CACTVS Substructure Key Fingerprint	A A A D c f B 4 P 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 k S 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 A C A A A B g A I A A g Q g A I A A A A A A A A A A A F A A A A R E B Y A A A A i Q A A F I A A H A A H K b A x 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	277.0
Monoisotopic Mass	504.169
Exact Mass	504.169
XLogP3	None
XLogP3-AA	-7.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	34
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	14
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-	0.5760
Human Intestinal Absorption	HIA-	0.7737
Caco-2 Permeability	Caco2-	0.8966
P-glycoprotein Substrate	Substrate	0.5497
P-glycoprotein Inhibitor	Non-inhibitor	0.7288
P-glycoprotein Inhibitor	Non-inhibitor	0.8644
Renal Organic Cation Transporter	Non-inhibitor	0.8569
Distribution
Subcellular localization	Mitochondria	0.7044
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8389
CYP450 2D6 Substrate	Non-substrate	0.8915
CYP450 3A4 Substrate	Non-substrate	0.6574
CYP450 1A2 Inhibitor	Non-inhibitor	0.9701
CYP450 2C9 Inhibitor	Non-inhibitor	0.9683
CYP450 2D6 Inhibitor	Non-inhibitor	0.9449
CYP450 2C19 Inhibitor	Non-inhibitor	0.9614
CYP450 3A4 Inhibitor	Non-inhibitor	0.9577
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9564
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9772
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7895
AMES Toxicity	Non AMES toxic	0.9026
Carcinogens	Non-carcinogens	0.9584
Fish Toxicity	Low FHMT	0.7185
Tetrahymena Pyriformis Toxicity	High TPT	0.6919
Honey Bee Toxicity	High HBT	0.6406
Biodegradation	Ready biodegradable	0.5213
Acute Oral Toxicity	IV	0.5431
Carcinogenicity (Three-class)	Non-required	0.7324

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.1661	LogS
Caco-2 Permeability	-0.6878	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.3085	LD50, mol/kg
Fish Toxicity	2.1539	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1449	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 Alpha-hydroxyaldehydes Polyols Primary alcohols Hydrocarbon derivatives Alkyl glycosides Organic oxides Oxanes Disaccharides Oxacyclic compounds Beta-hydroxy aldehydes O-glycosyl compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Fatty acyl glycoside of mono- or disaccharide - Alkyl glycoside - Disaccharide - Glycosyl compound - O-glycosyl compound - Beta-hydroxy aldehyde - Oxane - Alpha-hydroxyaldehyde - Secondary alcohol - Polyol - Acetal - Organoheterocyclic compound - Oxacycle - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Aldehyde - Alcohol - Primary 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.