7-Methyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide (Predicted)

Basic Info

FADB-China IDP1966
Molecular Name7-Methyl-1,2-benzisothiazol-3(2H)-one 1,1-dioxide
Basis for prediction Saccharinnatrium
Similarity (based on Tanimoto coefficient and ECFP6 fingerprint)0.4186
Similarity (based on Tanimoto coefficient and Daylight fingerprint)0.8637
Similarity (based on MCS)0.8571
2D StructureNo image
SMILESCc1cccc2c1S(=O)(=O)NC2=O
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+0.9737
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2-0.6330
P-glycoprotein SubstrateNon-substrate0.7970
P-glycoprotein InhibitorNon-inhibitor0.9543
Non-inhibitor0.9853
Renal Organic Cation TransporterNon-inhibitor0.9193
Distribution
Subcellular localizationMitochondria0.5393
Metabolism
CYP450 2C9 SubstrateNon-substrate0.5894
CYP450 2D6 SubstrateNon-substrate0.8327
CYP450 3A4 SubstrateNon-substrate0.6789
CYP450 1A2 InhibitorNon-inhibitor0.7962
CYP450 2C9 InhibitorNon-inhibitor0.8652
CYP450 2D6 InhibitorNon-inhibitor0.9178
CYP450 2C19 InhibitorNon-inhibitor0.8774
CYP450 3A4 InhibitorNon-inhibitor0.9688
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8833
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9867
Non-inhibitor0.9721
AMES ToxicityNon AMES toxic0.9019
CarcinogensNon-carcinogens0.8327
Fish ToxicityLow FHMT0.6082
Tetrahymena Pyriformis ToxicityHigh TPT0.7673
Honey Bee ToxicityLow HBT0.6164
BiodegradationNot ready biodegradable0.8391
Acute Oral ToxicityIII0.7267
Carcinogenicity (Three-class)Non-required0.6725

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.7290LogS
Caco-2 Permeability0.8760LogPapp, cm/s
Rat Acute Toxicity2.0939LD50, mol/kg
Fish Toxicity3.9674pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.2575pIGC50, ug/L

References

TitleData Sources
Source FRCD
PubChem LinkURL Link