2-Methylbenzenesulfonimidic acid
| Internal ID | e7661bd7-273d-41a0-848d-1287c540d622 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzenesulfonamides |
| IUPAC Name | 2-methylbenzenesulfonimidic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H9NO2S/c1-6-4-2-3-5-7(6)11(8,9)10/h2-5H,1H3,(H2,8,9,10) |
| InChI Key | YCMLQMDWSXFTIF-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C7H9NO2S |
| Molecular Weight | 171.22 g/mol |
| Exact Mass | 171.03539970 g/mol |
| Topological Polar Surface Area (TPSA) | 69.50 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.87 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9652 | 96.52% |
| Caco-2 | + | 0.9640 | 96.40% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5378 | 53.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9737 | 97.37% |
| OATP1B3 inhibitior | + | 0.9451 | 94.51% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9253 | 92.53% |
| P-glycoprotein inhibitior | - | 0.9812 | 98.12% |
| P-glycoprotein substrate | - | 0.9819 | 98.19% |
| CYP3A4 substrate | - | 0.6824 | 68.24% |
| CYP2C9 substrate | + | 0.5691 | 56.91% |
| CYP2D6 substrate | - | 0.8476 | 84.76% |
| CYP3A4 inhibition | - | 0.9918 | 99.18% |
| CYP2C9 inhibition | - | 0.9439 | 94.39% |
| CYP2C19 inhibition | - | 0.8770 | 87.70% |
| CYP2D6 inhibition | - | 0.9232 | 92.32% |
| CYP1A2 inhibition | - | 0.6446 | 64.46% |
| CYP2C8 inhibition | - | 0.9190 | 91.90% |
| CYP inhibitory promiscuity | - | 0.8642 | 86.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5758 | 57.58% |
| Carcinogenicity (trinary) | Non-required | 0.4953 | 49.53% |
| Eye corrosion | - | 0.8950 | 89.50% |
| Eye irritation | + | 0.9880 | 98.80% |
| Skin irritation | - | 0.7122 | 71.22% |
| Skin corrosion | - | 0.8529 | 85.29% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7795 | 77.95% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5302 | 53.02% |
| skin sensitisation | - | 0.8648 | 86.48% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.5972 | 59.72% |
| Acute Oral Toxicity (c) | III | 0.7077 | 70.77% |
| Estrogen receptor binding | - | 0.9707 | 97.07% |
| Androgen receptor binding | - | 0.9310 | 93.10% |
| Thyroid receptor binding | - | 0.7927 | 79.27% |
| Glucocorticoid receptor binding | - | 0.9489 | 94.89% |
| Aromatase binding | - | 0.8043 | 80.43% |
| PPAR gamma | - | 0.8088 | 80.88% |
| Honey bee toxicity | - | 0.9266 | 92.66% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9458 | 94.58% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.32% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.62% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.03% | 98.95% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.10% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 90750087 |
| NPASS | NPC302129 |
| ChEMBL | CHEMBL176892 |