4-hydroxy-1H-1,2-benzisothiazole-1,1,3(2H)-trione (Predicted)

Basic Info

FADB-China IDP1972
Molecular Name4-hydroxy-1H-1,2-benzisothiazole-1,1,3(2H)-trione
Basis for prediction Saccharinnatrium
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4186
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.7909
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESO=C1NS(=O)(=O)c2cccc(O)c21
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+0.7362
Human Intestinal AbsorptionHIA+0.9950
Caco-2 PermeabilityCaco2-0.6406
P-glycoprotein SubstrateNon-substrate0.8007
P-glycoprotein InhibitorNon-inhibitor0.9759
Non-inhibitor0.9788
Renal Organic Cation TransporterNon-inhibitor0.9383
Distribution
Subcellular localizationMitochondria0.5762
Metabolism
CYP450 2C9 SubstrateNon-substrate0.6347
CYP450 2D6 SubstrateNon-substrate0.8470
CYP450 3A4 SubstrateNon-substrate0.7092
CYP450 1A2 InhibitorNon-inhibitor0.7826
CYP450 2C9 InhibitorNon-inhibitor0.7374
CYP450 2D6 InhibitorNon-inhibitor0.9181
CYP450 2C19 InhibitorNon-inhibitor0.8840
CYP450 3A4 InhibitorNon-inhibitor0.9315
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9136
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9838
Non-inhibitor0.8884
AMES ToxicityNon AMES toxic0.8094
CarcinogensNon-carcinogens0.6999
Fish ToxicityHigh FHMT0.6555
Tetrahymena Pyriformis ToxicityHigh TPT0.7808
Honey Bee ToxicityLow HBT0.5949
BiodegradationNot ready biodegradable0.5751
Acute Oral ToxicityIII0.6303
Carcinogenicity (Three-class)Non-required0.6673

ADMET -- Regression

Model Value Unit
Aqueous solubility-2.4651LogS
Caco-2 Permeability0.3967LogPapp, cm/s
Rat Acute Toxicity2.1576LD50, mol/kg
Fish Toxicity2.9830pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2424pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link