(2-Carboxyethyl)dimethylsulfonium Chloride
| Internal ID | 30564b8e-f630-4db4-ae60-5aad92557f2f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acids |
| IUPAC Name | 2-carboxyethyl(dimethyl)sulfanium chloride |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C5H10O2S.ClH/c1-8(2)4-3-5(6)7;/h3-4H2,1-2H3;1H |
| InChI Key | RRUMKKGRKSSZKY-UHFFFAOYSA-N |
| Popularity | 290 references in papers |
| Molecular Formula | C5H11ClO2S |
| Molecular Weight | 170.66 g/mol |
| Exact Mass | 170.0168285 g/mol |
| Topological Polar Surface Area (TPSA) | 38.30 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -2.66 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 4337-33-1 |
| Dimethylpropiothetin hydrochloride |
| Dimethyl-beta-propiothetin chloride |
| MFCD00142888 |
| 2-carboxyethyl(dimethyl)sulfanium;chloride |
| Dimethylsulfoniopropionate chloride [MI] |
| Sulfonium, (2-carboxyethyl)dimethyl-, chloride (1:1) |
| 6GDD2X927T |
| NSC-83252 |
| UNII-6GDD2X927T |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9587 | 95.87% |
| Caco-2 | + | 0.7489 | 74.89% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6604 | 66.04% |
| OATP2B1 inhibitior | - | 0.8363 | 83.63% |
| OATP1B1 inhibitior | + | 0.9440 | 94.40% |
| OATP1B3 inhibitior | + | 0.9329 | 93.29% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9334 | 93.34% |
| P-glycoprotein inhibitior | - | 0.9694 | 96.94% |
| P-glycoprotein substrate | - | 0.9815 | 98.15% |
| CYP3A4 substrate | - | 0.7467 | 74.67% |
| CYP2C9 substrate | + | 0.5910 | 59.10% |
| CYP2D6 substrate | - | 0.8746 | 87.46% |
| CYP3A4 inhibition | - | 0.9698 | 96.98% |
| CYP2C9 inhibition | - | 0.8994 | 89.94% |
| CYP2C19 inhibition | - | 0.8966 | 89.66% |
| CYP2D6 inhibition | - | 0.9187 | 91.87% |
| CYP1A2 inhibition | - | 0.7912 | 79.12% |
| CYP2C8 inhibition | - | 0.9868 | 98.68% |
| CYP inhibitory promiscuity | - | 0.9932 | 99.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5137 | 51.37% |
| Carcinogenicity (trinary) | Non-required | 0.7533 | 75.33% |
| Eye corrosion | + | 0.6319 | 63.19% |
| Eye irritation | + | 0.9808 | 98.08% |
| Skin irritation | - | 0.5350 | 53.50% |
| Skin corrosion | + | 0.6514 | 65.14% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7849 | 78.49% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.5997 | 59.97% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.6484 | 64.84% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5667 | 56.67% |
| Acute Oral Toxicity (c) | III | 0.6778 | 67.78% |
| Estrogen receptor binding | - | 0.9671 | 96.71% |
| Androgen receptor binding | - | 0.9467 | 94.67% |
| Thyroid receptor binding | - | 0.9372 | 93.72% |
| Glucocorticoid receptor binding | - | 0.9312 | 93.12% |
| Aromatase binding | - | 0.9305 | 93.05% |
| PPAR gamma | - | 0.8531 | 85.31% |
| Honey bee toxicity | - | 0.9834 | 98.34% |
| Biodegradation | + | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.9200 | 92.00% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.43% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.61% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.76% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.41% | 99.17% |
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