4-hydroxy-1H-1,2-benzisothiazole-1,1,3(2H)-trione (Predicted)
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Basic Info
FADB-China ID | P1972 |
Molecular Name | 4-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 Structure | |
SMILES | O=C1NS(=O)(=O)c2cccc(O)c21 |
CFM-ID 3.0 (Copy SMILES to the website's input box) | URL Link |
Update Date | Jul 30, 2019 14:16 |
ADMET
Model | Result | Probability |
---|---|---|
Absorption | ||
Blood-Brain Barrier | BBB+ | 0.7362 |
Human Intestinal Absorption | HIA+ | 0.9950 |
Caco-2 Permeability | Caco2- | 0.6406 |
P-glycoprotein Substrate | Non-substrate | 0.8007 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.9759 |
Non-inhibitor | 0.9788 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.9383 |
Distribution | ||
Subcellular localization | Mitochondria | 0.5762 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.6347 |
CYP450 2D6 Substrate | Non-substrate | 0.8470 |
CYP450 3A4 Substrate | Non-substrate | 0.7092 |
CYP450 1A2 Inhibitor | Non-inhibitor | 0.7826 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.7374 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.9181 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.8840 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.9315 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9136 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9838 |
Non-inhibitor | 0.8884 | |
AMES Toxicity | Non AMES toxic | 0.8094 |
Carcinogens | Non-carcinogens | 0.6999 |
Fish Toxicity | High FHMT | 0.6555 |
Tetrahymena Pyriformis Toxicity | High TPT | 0.7808 |
Honey Bee Toxicity | Low HBT | 0.5949 |
Biodegradation | Not ready biodegradable | 0.5751 |
Acute Oral Toxicity | III | 0.6303 |
Carcinogenicity (Three-class) | Non-required | 0.6673 |
ADMET -- Regression
Model | Value | Unit |
---|---|---|
Aqueous solubility | -2.4651 | LogS |
Caco-2 Permeability | 0.3967 | LogPapp, cm/s |
Rat Acute Toxicity | 2.1576 | LD50, mol/kg |
Fish Toxicity | 2.9830 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | 0.2424 | pIGC50, ug/L |
References
Title | Data Sources |
---|---|
Source | FRCD |
PubChem Link | URL Link |