Potassium 6-methyl-4-oxo-4H-1,2,3-oxathiazin-3-ide 2,2-dioxide

Introduction

CAS No. :	55589-62-3	MDL No. :	MFCD00043833
Formula :	C4H4KNO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WBZFUFAFFUEMEI-UHFFFAOYSA-M
M.W :	201.24	Pubchem ID :	11074431
Synonyms :	Acesulfame (potassium salt);E950;Acesulfame potassium salt	Chemical Name :	Potassium 6-methyl-4-oxo-4H-1,2,3-oxathiazin-3-ide 2,2-dioxide

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.76
TPSA :	68.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-4.51
Log Po/w (XLOGP3) :	-0.34
Log Po/w (WLOGP) :	0.77
Log Po/w (MLOGP) :	-0.73
Log Po/w (SILICOS-IT) :	-0.39
Consensus Log Po/w :	-1.04

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.87
Solubility :	26.9 mg/ml ; 0.134 mol/l
Class :	Very soluble
Log S (Ali) :	-0.64
Solubility :	45.7 mg/ml ; 0.227 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.45
Solubility :	72.2 mg/ml ; 0.359 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.15

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine