2-(4-Dimethylarsorylbutanoylamino)ethanesulfonic acid
| Internal ID | 1fb62304-d2d5-4e0b-80f1-abe72ebec9ca |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | 2-(4-dimethylarsorylbutanoylamino)ethanesulfonic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H18AsNO5S/c1-9(2,12)5-3-4-8(11)10-6-7-16(13,14)15/h3-7H2,1-2H3,(H,10,11)(H,13,14,15) |
| InChI Key | MIIPGSQQWDOLAZ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H18AsNO5S |
| Molecular Weight | 315.22 g/mol |
| Exact Mass | 315.012163 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.41 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9002 | 90.02% |
| Caco-2 | + | 0.5793 | 57.93% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4291 | 42.91% |
| OATP2B1 inhibitior | - | 0.8503 | 85.03% |
| OATP1B1 inhibitior | + | 0.9546 | 95.46% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9214 | 92.14% |
| P-glycoprotein inhibitior | - | 0.9643 | 96.43% |
| P-glycoprotein substrate | - | 0.7053 | 70.53% |
| CYP3A4 substrate | - | 0.5234 | 52.34% |
| CYP2C9 substrate | - | 0.6075 | 60.75% |
| CYP2D6 substrate | - | 0.8312 | 83.12% |
| CYP3A4 inhibition | - | 0.9635 | 96.35% |
| CYP2C9 inhibition | - | 0.8133 | 81.33% |
| CYP2C19 inhibition | - | 0.7638 | 76.38% |
| CYP2D6 inhibition | - | 0.8861 | 88.61% |
| CYP1A2 inhibition | - | 0.7849 | 78.49% |
| CYP2C8 inhibition | - | 0.9292 | 92.92% |
| CYP inhibitory promiscuity | - | 0.9766 | 97.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.6684 | 66.84% |
| Eye corrosion | - | 0.9629 | 96.29% |
| Eye irritation | - | 0.7381 | 73.81% |
| Skin irritation | - | 0.7690 | 76.90% |
| Skin corrosion | - | 0.9021 | 90.21% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6164 | 61.64% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8085 | 80.85% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.8164 | 81.64% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.4698 | 46.98% |
| Acute Oral Toxicity (c) | III | 0.5647 | 56.47% |
| Estrogen receptor binding | - | 0.9019 | 90.19% |
| Androgen receptor binding | - | 0.8707 | 87.07% |
| Thyroid receptor binding | - | 0.6658 | 66.58% |
| Glucocorticoid receptor binding | - | 0.8002 | 80.02% |
| Aromatase binding | - | 0.9325 | 93.25% |
| PPAR gamma | - | 0.7035 | 70.35% |
| Honey bee toxicity | - | 0.9389 | 93.89% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.6797 | 67.97% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.09% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.15% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 90.64% | 85.31% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.65% | 93.10% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.76% | 98.59% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.10% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.06% | 94.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.94% | 83.82% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 82.64% | 90.24% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.07% | 96.90% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.63% | 99.23% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 80.44% | 96.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.20% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15667152 |
| LOTUS | LTS0036905 |
| wikiData | Q105164838 |