SORBOSE

From www.fda.gov

2D Structure
CID	6904
IUPAC Name	(3S,4R,5S)-1,3,4,5,6-pentahydroxyhexan-2-one
InChI	InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5+,6+/m0/s1
InChI Key	BJHIKXHVCXFQLS-OTWZMJIISA-N
Canonical SMILES	C(C(C(C(C(=O)CO)O)O)O)O
Molecular Formula	C6H12O6
Wikipedia	sorbose

From Pubchem

Property Name	Property Value
Molecular Weight	180.156
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Complexity	147.0
CACTVS Substructure Key Fingerprint	A A A D c c B g 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 A A A A A A g A I A I A Q A A I A A A A A A A A A A A F A A A A B E B Y A A A A A Q A A F I A A B A A H K Z A Q 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	118.0
Monoisotopic Mass	180.063
Exact Mass	180.063
XLogP3	None
XLogP3-AA	-3.2
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	12
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
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-	0.5821
Human Intestinal Absorption	HIA+	0.7519
Caco-2 Permeability	Caco2-	0.8899
P-glycoprotein Substrate	Non-substrate	0.6377
P-glycoprotein Inhibitor	Non-inhibitor	0.9527
P-glycoprotein Inhibitor	Non-inhibitor	0.9369
Renal Organic Cation Transporter	Non-inhibitor	0.9292
Distribution
Subcellular localization	Mitochondria	0.6713
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8653
CYP450 2D6 Substrate	Non-substrate	0.8805
CYP450 3A4 Substrate	Non-substrate	0.7379
CYP450 1A2 Inhibitor	Non-inhibitor	0.8273
CYP450 2C9 Inhibitor	Non-inhibitor	0.9441
CYP450 2D6 Inhibitor	Non-inhibitor	0.9417
CYP450 2C19 Inhibitor	Non-inhibitor	0.9346
CYP450 3A4 Inhibitor	Non-inhibitor	0.9195
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9652
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9837
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9306
AMES Toxicity	Non AMES toxic	0.8597
Carcinogens	Non-carcinogens	0.7946
Fish Toxicity	Low FHMT	0.8340
Tetrahymena Pyriformis Toxicity	Low TPT	0.9376
Honey Bee Toxicity	High HBT	0.6474
Biodegradation	Ready biodegradable	0.9130
Acute Oral Toxicity	IV	0.5013
Carcinogenicity (Three-class)	Non-required	0.7453

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	1.0000	LogS
Caco-2 Permeability	-0.2951	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.4430	LD50, mol/kg
Fish Toxicity	2.8187	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-1.1985	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic oxygen compounds
Class	Organooxygen compounds
Subclass	Carbohydrates and carbohydrate conjugates
Intermediate Tree Nodes	Not available
Direct Parent	Monosaccharides
Alternative Parents	Alpha-hydroxy ketones Beta-hydroxy ketones Acyloins Primary alcohols Hydrocarbon derivatives Organic oxides Polyols Secondary alcohols
Molecular Framework	Aliphatic acyclic compounds
Substituents	Monosaccharide - Beta-hydroxy ketone - Acyloin - Alpha-hydroxy ketone - Secondary alcohol - Ketone - Polyol - Organic oxide - Hydrocarbon derivative - Primary alcohol - Carbonyl group - Alcohol - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as monosaccharides. These are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.