2-Butenethioic acid
| Internal ID | df8d1068-8fda-46c5-8a96-248a4a4b1444 |
| Taxonomy | Organic acids and derivatives > Carbothioic S-acids |
| IUPAC Name | but-2-enethioic S-acid |
| SMILES (Canonical) | CC=CC(=O)S |
| SMILES (Isomeric) | CC=CC(=O)S |
| InChI | InChI=1S/C4H6OS/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6) |
| InChI Key | YTTALSLGBLXCOB-UHFFFAOYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C4H6OS |
| Molecular Weight | 102.16 g/mol |
| Exact Mass | 102.01393598 g/mol |
| Topological Polar Surface Area (TPSA) | 18.10 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.02 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 28307-88-2 |
| DTXSID30405761 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.7180 | 71.80% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.3602 | 36.02% |
| OATP2B1 inhibitior | - | 0.8760 | 87.60% |
| OATP1B1 inhibitior | + | 0.9342 | 93.42% |
| OATP1B3 inhibitior | + | 0.9608 | 96.08% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9442 | 94.42% |
| P-glycoprotein inhibitior | - | 0.9872 | 98.72% |
| P-glycoprotein substrate | - | 0.9882 | 98.82% |
| CYP3A4 substrate | - | 0.7385 | 73.85% |
| CYP2C9 substrate | + | 0.6029 | 60.29% |
| CYP2D6 substrate | - | 0.9006 | 90.06% |
| CYP3A4 inhibition | - | 0.9702 | 97.02% |
| CYP2C9 inhibition | - | 0.8238 | 82.38% |
| CYP2C19 inhibition | - | 0.8745 | 87.45% |
| CYP2D6 inhibition | - | 0.9623 | 96.23% |
| CYP1A2 inhibition | - | 0.7257 | 72.57% |
| CYP2C8 inhibition | - | 0.9933 | 99.33% |
| CYP inhibitory promiscuity | - | 0.7655 | 76.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6583 | 65.83% |
| Carcinogenicity (trinary) | Non-required | 0.6031 | 60.31% |
| Eye corrosion | + | 0.9938 | 99.38% |
| Eye irritation | + | 0.9913 | 99.13% |
| Skin irritation | + | 0.9116 | 91.16% |
| Skin corrosion | + | 0.9667 | 96.67% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8058 | 80.58% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | + | 0.9674 | 96.74% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.5763 | 57.63% |
| Acute Oral Toxicity (c) | III | 0.6053 | 60.53% |
| Estrogen receptor binding | - | 0.9499 | 94.99% |
| Androgen receptor binding | - | 0.9395 | 93.95% |
| Thyroid receptor binding | - | 0.8838 | 88.38% |
| Glucocorticoid receptor binding | - | 0.7672 | 76.72% |
| Aromatase binding | - | 0.9178 | 91.78% |
| PPAR gamma | - | 0.9204 | 92.04% |
| Honey bee toxicity | - | 0.8879 | 88.79% |
| Biodegradation | + | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.7690 | 76.90% |
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 | 84.52% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.04% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 4713083 |
| LOTUS | LTS0191623 |
| wikiData | Q82210465 |