ACESULFAME (Predicted)

Basic Info

FADB-China IDP1782
Molecular NameACESULFAME
Basis for prediction Acesulfame potassium
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.5484
Similarity (based on Tanimoto coefficient and Daylight fingerprint)1.0000
Similarity (based on MCS)0.9091
2D StructureNo image
SMILESCC1=CC(=O)NS(=O)(=O)O1
CFM-ID 3.0 (Copy SMILES to the website's input box)URL Link
Update DateJul 30, 2019 14:16

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.8996
Human Intestinal AbsorptionHIA+0.9932
Caco-2 PermeabilityCaco2-0.5857
P-glycoprotein SubstrateNon-substrate0.8368
P-glycoprotein InhibitorNon-inhibitor0.6949
Non-inhibitor0.9951
Renal Organic Cation TransporterNon-inhibitor0.9429
Distribution
Subcellular localizationMitochondria0.5404
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8666
CYP450 2D6 SubstrateNon-substrate0.8285
CYP450 3A4 SubstrateNon-substrate0.6412
CYP450 1A2 InhibitorNon-inhibitor0.7188
CYP450 2C9 InhibitorNon-inhibitor0.7330
CYP450 2D6 InhibitorNon-inhibitor0.8942
CYP450 2C19 InhibitorNon-inhibitor0.7158
CYP450 3A4 InhibitorNon-inhibitor0.9046
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9167
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8687
Non-inhibitor0.9634
AMES ToxicityNon AMES toxic0.5900
CarcinogensNon-carcinogens0.5211
Fish ToxicityLow FHMT0.8252
Tetrahymena Pyriformis ToxicityHigh TPT0.7639
Honey Bee ToxicityLow HBT0.5000
BiodegradationReady biodegradable0.5000
Acute Oral ToxicityIII0.5875
Carcinogenicity (Three-class)Non-required0.5711

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.1915LogS
Caco-2 Permeability0.6459LogPapp, cm/s
Rat Acute Toxicity2.5419LD50, mol/kg
Fish Toxicity2.1446pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.1592pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link