GLUCOSE PENTAACETATE

From www.fda.gov

2D Structure
CID	10293747
IUPAC Name	[(2R,3R,4S,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
InChI	InChI=1S/C16H22O11/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(27-12)26-11(5)21/h12-16H,6H2,1-5H3/t12-,13-,14+,15-,16?/m1/s1
InChI Key	LPTITAGPBXDDGR-IWQYDBTJSA-N
Canonical SMILES	CC(=O)OCC1C(C(C(C(O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Molecular Formula	C16H22O11

From Pubchem

Property Name	Property Value
Molecular Weight	390.341
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	11
Complexity	599.0
CACTVS Substructure Key Fingerprint	A A A D c e B 4 P 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 A A A A C B S w g A M C C A A A B A A I A A C Q C A A A A A A A A A A A A A A A A A A R A A I A A A A i A A A F A A A G A A H A Y A 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	141.0
Monoisotopic Mass	390.116
Exact Mass	390.116
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	27
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+	0.9249
Human Intestinal Absorption	HIA+	0.8628
Caco-2 Permeability	Caco2+	0.6050
P-glycoprotein Substrate	Non-substrate	0.6437
P-glycoprotein Inhibitor	Inhibitor	0.7163
P-glycoprotein Inhibitor	Non-inhibitor	0.6008
Renal Organic Cation Transporter	Non-inhibitor	0.8573
Distribution
Subcellular localization	Mitochondria	0.8180
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8479
CYP450 2D6 Substrate	Non-substrate	0.8623
CYP450 3A4 Substrate	Non-substrate	0.5505
CYP450 1A2 Inhibitor	Non-inhibitor	0.8624
CYP450 2C9 Inhibitor	Non-inhibitor	0.9751
CYP450 2D6 Inhibitor	Non-inhibitor	0.9181
CYP450 2C19 Inhibitor	Non-inhibitor	0.9315
CYP450 3A4 Inhibitor	Non-inhibitor	0.9407
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9184
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9692
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9745
AMES Toxicity	AMES toxic	0.9224
Carcinogens	Non-carcinogens	0.8634
Fish Toxicity	Low FHMT	0.6136
Tetrahymena Pyriformis Toxicity	High TPT	0.8147
Honey Bee Toxicity	High HBT	0.7553
Biodegradation	Ready biodegradable	0.6593
Acute Oral Toxicity	III	0.7256
Carcinogenicity (Three-class)	Non-required	0.7073

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.3238	LogS
Caco-2 Permeability	0.7491	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8948	LD50, mol/kg
Fish Toxicity	0.7038	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.3730	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Pentacarboxylic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Pentacarboxylic acids and derivatives
Alternative Parents	Acetals Carboxylic acid esters Monosaccharides Hydrocarbon derivatives Organic oxides Oxacyclic compounds Carbonyl compounds Oxanes
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Pentacarboxylic acid or derivatives - Oxane - Monosaccharide - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as pentacarboxylic acids and derivatives. These are carboxylic acids containing exactly five carboxyl groups.