sodium 4-aminobenzenesulfonate
| Internal ID | 03b5d339-4ddf-489c-a946-17cf5a7dfc41 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzenesulfonic acids and derivatives |
| IUPAC Name | sodium 4-aminobenzenesulfonate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H7NO3S.Na/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4H,7H2,(H,8,9,10);/q;+1/p-1 |
| InChI Key | KSVSZLXDULFGDQ-UHFFFAOYSA-M |
| Popularity | 0 references in papers |
| Molecular Formula | C6H6NNaO3S |
| Molecular Weight | 195.17 g/mol |
| Exact Mass | 194.99660851 g/mol |
| Topological Polar Surface Area (TPSA) | 91.60 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -2.82 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8304 | 83.04% |
| Caco-2 | + | 0.8462 | 84.62% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.9714 | 97.14% |
| Subcellular localzation | Plasma membrane | 0.5960 | 59.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9814 | 98.14% |
| OATP1B3 inhibitior | + | 0.9426 | 94.26% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9651 | 96.51% |
| P-glycoprotein inhibitior | - | 0.9787 | 97.87% |
| P-glycoprotein substrate | - | 0.9820 | 98.20% |
| CYP3A4 substrate | - | 0.8388 | 83.88% |
| CYP2C9 substrate | - | 0.7904 | 79.04% |
| CYP2D6 substrate | - | 0.7623 | 76.23% |
| CYP3A4 inhibition | - | 0.9503 | 95.03% |
| CYP2C9 inhibition | - | 0.7785 | 77.85% |
| CYP2C19 inhibition | - | 0.6841 | 68.41% |
| CYP2D6 inhibition | - | 0.9147 | 91.47% |
| CYP1A2 inhibition | - | 0.8204 | 82.04% |
| CYP2C8 inhibition | - | 0.9911 | 99.11% |
| CYP inhibitory promiscuity | - | 0.9235 | 92.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.7532 | 75.32% |
| Carcinogenicity (trinary) | Non-required | 0.5768 | 57.68% |
| Eye corrosion | - | 0.5569 | 55.69% |
| Eye irritation | + | 0.9916 | 99.16% |
| Skin irritation | - | 0.6304 | 63.04% |
| Skin corrosion | - | 0.7055 | 70.55% |
| Ames mutagenesis | - | 0.8154 | 81.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9335 | 93.35% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.9125 | 91.25% |
| skin sensitisation | - | 0.8663 | 86.63% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4707 | 47.07% |
| Acute Oral Toxicity (c) | III | 0.6252 | 62.52% |
| Estrogen receptor binding | - | 0.8551 | 85.51% |
| Androgen receptor binding | - | 0.8408 | 84.08% |
| Thyroid receptor binding | - | 0.8339 | 83.39% |
| Glucocorticoid receptor binding | - | 0.9437 | 94.37% |
| Aromatase binding | - | 0.9194 | 91.94% |
| PPAR gamma | - | 0.7460 | 74.60% |
| Honey bee toxicity | - | 0.8765 | 87.65% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9404 | 94.04% |
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 | 94.64% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.22% | 96.00% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 84.18% | 95.48% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.02% | 94.73% |
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compound!
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