2,4-Dimethylthiophene
| Internal ID | fa7b060d-dc9a-4581-a60f-6915c123550b |
| Taxonomy | Organoheterocyclic compounds > Heteroaromatic compounds |
| IUPAC Name | 2,4-dimethylthiophene |
| SMILES (Canonical) | CC1=CC(=CS1)C |
| SMILES (Isomeric) | CC1=CC(=CS1)C |
| InChI | InChI=1S/C6H8S/c1-5-3-6(2)7-4-5/h3-4H,1-2H3 |
| InChI Key | CPULIKNSOUFMPL-UHFFFAOYSA-N |
| Popularity | 42 references in papers |
| Molecular Formula | C6H8S |
| Molecular Weight | 112.19 g/mol |
| Exact Mass | 112.03467143 g/mol |
| Topological Polar Surface Area (TPSA) | 28.20 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.36 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 638-00-6 |
| Thiophene, 2,4-dimethyl- |
| 2,4-dimethyl-thiophene |
| Q9B2TF3UVC |
| EINECS 211-312-3 |
| UNII-Q9B2TF3UVC |
| DTXSID40213238 |
| RefChem:82557 |
| DTXCID40135729 |
| 211-312-3 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | + | 0.8269 | 82.69% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.8286 | 82.86% |
| Subcellular localzation | Lysosomes | 0.5444 | 54.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9583 | 95.83% |
| OATP1B3 inhibitior | + | 0.9588 | 95.88% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9111 | 91.11% |
| P-glycoprotein inhibitior | - | 0.9843 | 98.43% |
| P-glycoprotein substrate | - | 0.9849 | 98.49% |
| CYP3A4 substrate | - | 0.7796 | 77.96% |
| CYP2C9 substrate | - | 0.7829 | 78.29% |
| CYP2D6 substrate | - | 0.7756 | 77.56% |
| CYP3A4 inhibition | - | 0.9494 | 94.94% |
| CYP2C9 inhibition | - | 0.6762 | 67.62% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.7286 | 72.86% |
| CYP1A2 inhibition | - | 0.6856 | 68.56% |
| CYP2C8 inhibition | - | 0.9704 | 97.04% |
| CYP inhibitory promiscuity | + | 0.6194 | 61.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6617 | 66.17% |
| Carcinogenicity (trinary) | Warning | 0.4467 | 44.67% |
| Eye corrosion | + | 0.9322 | 93.22% |
| Eye irritation | + | 0.9934 | 99.34% |
| Skin irritation | + | 0.7752 | 77.52% |
| Skin corrosion | - | 0.9151 | 91.51% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7790 | 77.90% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.8500 | 85.00% |
| skin sensitisation | + | 0.8200 | 82.00% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.4795 | 47.95% |
| Acute Oral Toxicity (c) | III | 0.7978 | 79.78% |
| Estrogen receptor binding | - | 0.9420 | 94.20% |
| Androgen receptor binding | - | 0.8601 | 86.01% |
| Thyroid receptor binding | - | 0.8905 | 89.05% |
| Glucocorticoid receptor binding | - | 0.8226 | 82.26% |
| Aromatase binding | - | 0.8678 | 86.78% |
| PPAR gamma | - | 0.8782 | 87.82% |
| Honey bee toxicity | - | 0.9564 | 95.64% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.8100 | 81.00% |
| Fish aquatic toxicity | + | 0.8592 | 85.92% |
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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.53% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.35% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.23% | 95.56% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.77% | 93.65% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 80.23% | 96.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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