N-GLUCONYL ETHANOLAMINE

From www.fda.gov

2D Structure
CID	53778435
IUPAC Name	(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-(2-hydroxyethyl)hexanamide
InChI	InChI=1S/C8H17NO7/c10-2-1-9-8(16)7(15)6(14)5(13)4(12)3-11/h4-7,10-15H,1-3H2,(H,9,16)/t4-,5-,6+,7-/m1/s1
InChI Key	DTMUKVUZNZJFNO-MVIOUDGNSA-N
Canonical SMILES	C(CO)NC(=O)C(C(C(C(CO)O)O)O)O
Molecular Formula	C8H17NO7
Wikipedia	N-gluconyl ethanolamine

From Pubchem

Property Name	Property Value
Molecular Weight	239.224
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Complexity	213.0
CACTVS Substructure Key Fingerprint	A A A D c e B y 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 H g A Q C A A A C B T h g A Y A A A L A A g A I A A E Q E A I A A A A A A A A A A I F I A A A D E B Y A g A A E Q A A H N g C R A A H 6 f A Z 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	151.0
Monoisotopic Mass	239.101
Exact Mass	239.101
XLogP3	None
XLogP3-AA	-4.3
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	16
Defined Atom Stereocenter Count	4
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+	0.6633
Human Intestinal Absorption	HIA+	0.6261
Caco-2 Permeability	Caco2-	0.7514
P-glycoprotein Substrate	Non-substrate	0.6447
P-glycoprotein Inhibitor	Non-inhibitor	0.8893
P-glycoprotein Inhibitor	Non-inhibitor	0.8021
Renal Organic Cation Transporter	Non-inhibitor	0.9102
Distribution
Subcellular localization	Mitochondria	0.6693
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8327
CYP450 2D6 Substrate	Non-substrate	0.7873
CYP450 3A4 Substrate	Non-substrate	0.6706
CYP450 1A2 Inhibitor	Non-inhibitor	0.8343
CYP450 2C9 Inhibitor	Non-inhibitor	0.9161
CYP450 2D6 Inhibitor	Non-inhibitor	0.9351
CYP450 2C19 Inhibitor	Non-inhibitor	0.9397
CYP450 3A4 Inhibitor	Non-inhibitor	0.9670
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.9464
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9843
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9101
AMES Toxicity	Non AMES toxic	0.5142
Carcinogens	Non-carcinogens	0.9300
Fish Toxicity	Low FHMT	0.9769
Tetrahymena Pyriformis Toxicity	Low TPT	0.9618
Honey Bee Toxicity	Low HBT	0.6893
Biodegradation	Ready biodegradable	0.9214
Acute Oral Toxicity	III	0.6381
Carcinogenicity (Three-class)	Non-required	0.7648

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.0855	LogS
Caco-2 Permeability	-0.0137	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.5802	LD50, mol/kg
Fish Toxicity	2.7094	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.8373	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic nitrogen compounds
Class	Organonitrogen compounds
Subclass	Amines
Intermediate Tree Nodes	Alkanolamines - 1,2-aminoalcohols
Direct Parent	N-acylethanolamines
Alternative Parents	Organopnictogen compounds Secondary carboxylic acid amides Carbonyl compounds Primary alcohols Hydrocarbon derivatives N-acyl amines Organic oxides Polyols Monosaccharides Secondary alcohols
Molecular Framework	Aliphatic acyclic compounds
Substituents	N-acylethanolamine - Fatty amide - Monosaccharide - N-acyl-amine - Fatty acyl - Carboxamide group - Secondary carboxylic acid amide - Secondary alcohol - Carboxylic acid derivative - Polyol - Primary alcohol - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Alcohol - Organic oxygen compound - Carbonyl group - Organooxygen compound - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as n-acylethanolamines. These are compounds containing an N-acyethanolamine moiety, which is characterized by an acyl group is linked to the nitrogen atom of ethanolamine.