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Acesulfame potassium

Odors

No information available

Receptor Interaction

No receptors available
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2D Structure
3D Conformer
image of chemical
 

General Information

Common Name: Acesulfame potassium
IUPAC Name: potassium;6-methyl-2,2-dioxo-1-oxa-2?6-thia-3-azanidacyclohex-5-en-4-one
Molecular Formula: C4H4KNO4S
SMILES: CC1=CC(=O)[N-]S(=O)(=O)O1.[K+]
Inchi: 1S/C4H5NO4S.K/c1-3-2-4(6)5-10(7,8)9-3;/h2H,1H3,(H,5,6);/q;+1/p-1
Inchi Key: WBZFUFAFFUEMEI-UHFFFAOYSA-M
Cas No: 55589-62-3

Functional Group

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 2
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 11074431
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 201.24
Mass (g/mol) 200.95
Molar Refractivity 34.76
Net Charge
HBD
HBA 5
Rt Bonds 0
Rings
TPSA 68.82
Hetero Atoms
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C) ????
Boiling Point (°C@760.00mm Hg) 332.00 to 334.00
Vapor Pressure (mmHg@25.00 °C) 0.000001
Vapor Density (Air =1)
Fraction Csp3 0.25
LogP
iLOGP -4.51
XLOGP3 -0.34
WLOGP 0.77
MLOGP -0.73
ESOL Log S -0.87
ESOL Solubility (mg/ml) 26.9
ESOL Solubility (mol/l) 0.134
ESOL Class: esol_class Very soluble
Ali Log S -0.64
Ali Solubility (mg/ml) 45.7
Ali Solubility (mol/l) 0.23
Ali Class Very soluble
Silicos-IT LogSw -0.45
Silicos-IT Solubility (mg/ml) 72.2
Silicos-IT Solubility (mol/l) 0.36
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 0
PgP Substrate 0
Log Kp (cm/s) -7.77
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.416
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 3.995
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 1
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0