5,5-Dimethyl-1,2,3,4-tetrathiane
| Internal ID | d714a86c-4e6e-4421-a7b2-4ff7ff3ebc6a |
| Taxonomy | Organoheterocyclic compounds > Tetrathianes |
| IUPAC Name | 5,5-dimethyltetrathiane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C4H8S4/c1-4(2)3-5-7-8-6-4/h3H2,1-2H3 |
| InChI Key | LYTJWEJFAVFCNI-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C4H8S4 |
| Molecular Weight | 184.40 g/mol |
| Exact Mass | 183.95088495 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 3.46 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 5,5-dimethyl-1,2,3,4-tetrathiane |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9716 | 97.16% |
| Caco-2 | + | 0.6672 | 66.72% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6082 | 60.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9400 | 94.00% |
| OATP1B3 inhibitior | + | 0.9443 | 94.43% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9532 | 95.32% |
| P-glycoprotein inhibitior | - | 0.9725 | 97.25% |
| P-glycoprotein substrate | - | 0.9659 | 96.59% |
| CYP3A4 substrate | - | 0.6138 | 61.38% |
| CYP2C9 substrate | - | 0.6106 | 61.06% |
| CYP2D6 substrate | - | 0.8068 | 80.68% |
| CYP3A4 inhibition | - | 0.7119 | 71.19% |
| CYP2C9 inhibition | - | 0.6899 | 68.99% |
| CYP2C19 inhibition | - | 0.6997 | 69.97% |
| CYP2D6 inhibition | - | 0.8226 | 82.26% |
| CYP1A2 inhibition | - | 0.6222 | 62.22% |
| CYP2C8 inhibition | - | 0.9813 | 98.13% |
| CYP inhibitory promiscuity | - | 0.7692 | 76.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6019 | 60.19% |
| Carcinogenicity (trinary) | Non-required | 0.5943 | 59.43% |
| Eye corrosion | - | 0.5785 | 57.85% |
| Eye irritation | + | 0.9348 | 93.48% |
| Skin irritation | - | 0.5675 | 56.75% |
| Skin corrosion | - | 0.7392 | 73.92% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8238 | 82.38% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | + | 0.4910 | 49.10% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.5970 | 59.70% |
| Nephrotoxicity | + | 0.7019 | 70.19% |
| Acute Oral Toxicity (c) | III | 0.5649 | 56.49% |
| Estrogen receptor binding | - | 0.8906 | 89.06% |
| Androgen receptor binding | - | 0.8810 | 88.10% |
| Thyroid receptor binding | - | 0.7514 | 75.14% |
| Glucocorticoid receptor binding | - | 0.9220 | 92.20% |
| Aromatase binding | - | 0.8856 | 88.56% |
| PPAR gamma | - | 0.9319 | 93.19% |
| Honey bee toxicity | - | 0.8786 | 87.86% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9066 | 90.66% |
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 |
|---|---|---|---|---|
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 87.24% | 85.30% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.21% | 96.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.79% | 93.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 16664423 |
| LOTUS | LTS0135581 |
| wikiData | Q75063625 |