2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
| Internal ID | 2d63e9f2-ddb7-4af3-b4df-94c895c31a01 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 2-sulfanyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C4H5NO2S2/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7) |
| InChI Key | SQUOCHQOQMZGQP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C4H5NO2S2 |
| Molecular Weight | 163.20 g/mol |
| Exact Mass | 162.97617075 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.47 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9706 | 97.06% |
| Caco-2 | - | 0.8175 | 81.75% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6746 | 67.46% |
| OATP2B1 inhibitior | - | 0.8469 | 84.69% |
| OATP1B1 inhibitior | + | 0.9775 | 97.75% |
| OATP1B3 inhibitior | + | 0.9437 | 94.37% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9440 | 94.40% |
| P-glycoprotein inhibitior | - | 0.9837 | 98.37% |
| P-glycoprotein substrate | - | 0.9813 | 98.13% |
| CYP3A4 substrate | - | 0.6920 | 69.20% |
| CYP2C9 substrate | - | 0.5855 | 58.55% |
| CYP2D6 substrate | - | 0.8775 | 87.75% |
| CYP3A4 inhibition | - | 0.9297 | 92.97% |
| CYP2C9 inhibition | - | 0.8696 | 86.96% |
| CYP2C19 inhibition | - | 0.8250 | 82.50% |
| CYP2D6 inhibition | - | 0.9138 | 91.38% |
| CYP1A2 inhibition | - | 0.6879 | 68.79% |
| CYP2C8 inhibition | - | 0.9643 | 96.43% |
| CYP inhibitory promiscuity | - | 0.9138 | 91.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6176 | 61.76% |
| Eye corrosion | - | 0.9490 | 94.90% |
| Eye irritation | + | 0.9489 | 94.89% |
| Skin irritation | - | 0.6834 | 68.34% |
| Skin corrosion | - | 0.8296 | 82.96% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7737 | 77.37% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8492 | 84.92% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.4567 | 45.67% |
| Acute Oral Toxicity (c) | III | 0.4259 | 42.59% |
| Estrogen receptor binding | - | 0.8905 | 89.05% |
| Androgen receptor binding | - | 0.7931 | 79.31% |
| Thyroid receptor binding | - | 0.7960 | 79.60% |
| Glucocorticoid receptor binding | - | 0.8206 | 82.06% |
| Aromatase binding | - | 0.8532 | 85.32% |
| PPAR gamma | - | 0.5113 | 51.13% |
| Honey bee toxicity | - | 0.9333 | 93.33% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.7222 | 72.22% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.50% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.29% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 104935 |
| LOTUS | LTS0183527 |
| wikiData | Q82920275 |