4,6-Dimethyl-2-propyl-1,3,5-dithiazinane
| Internal ID | 9ac0048d-e68b-4e6a-a734-d66821a9ff80 |
| Taxonomy | Organoheterocyclic compounds > Azacyclic compounds > Dithiazinanes > 1,3,5-dithiazinanes |
| IUPAC Name | 4,6-dimethyl-2-propyl-1,3,5-dithiazinane |
| SMILES (Canonical) | CCCC1SC(NC(S1)C)C |
| SMILES (Isomeric) | CCCC1SC(NC(S1)C)C |
| InChI | InChI=1S/C8H17NS2/c1-4-5-8-10-6(2)9-7(3)11-8/h6-9H,4-5H2,1-3H3 |
| InChI Key | BLPPMRPCYSNRGW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H17NS2 |
| Molecular Weight | 191.40 g/mol |
| Exact Mass | 191.08024189 g/mol |
| Topological Polar Surface Area (TPSA) | 62.60 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.87 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 104691-38-5 |
| SCHEMBL10514532 |
| DTXSID40761567 |
| BLPPMRPCYSNRGW-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9790 | 97.90% |
| Caco-2 | + | 0.8363 | 83.63% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Lysosomes | 0.5139 | 51.39% |
| OATP2B1 inhibitior | - | 0.8474 | 84.74% |
| OATP1B1 inhibitior | + | 0.9457 | 94.57% |
| OATP1B3 inhibitior | + | 0.9440 | 94.40% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9160 | 91.60% |
| P-glycoprotein inhibitior | - | 0.9714 | 97.14% |
| P-glycoprotein substrate | - | 0.8419 | 84.19% |
| CYP3A4 substrate | - | 0.6983 | 69.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7724 | 77.24% |
| CYP3A4 inhibition | - | 0.9462 | 94.62% |
| CYP2C9 inhibition | - | 0.7566 | 75.66% |
| CYP2C19 inhibition | - | 0.6603 | 66.03% |
| CYP2D6 inhibition | - | 0.7585 | 75.85% |
| CYP1A2 inhibition | + | 0.6695 | 66.95% |
| CYP2C8 inhibition | - | 0.9593 | 95.93% |
| CYP inhibitory promiscuity | - | 0.5386 | 53.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5694 | 56.94% |
| Eye corrosion | - | 0.8276 | 82.76% |
| Eye irritation | - | 0.5977 | 59.77% |
| Skin irritation | - | 0.5598 | 55.98% |
| Skin corrosion | + | 0.5379 | 53.79% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7425 | 74.25% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6802 | 68.02% |
| skin sensitisation | - | 0.6310 | 63.10% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6108 | 61.08% |
| Acute Oral Toxicity (c) | III | 0.6338 | 63.38% |
| Estrogen receptor binding | - | 0.8829 | 88.29% |
| Androgen receptor binding | - | 0.8162 | 81.62% |
| Thyroid receptor binding | - | 0.6284 | 62.84% |
| Glucocorticoid receptor binding | - | 0.9007 | 90.07% |
| Aromatase binding | - | 0.8780 | 87.80% |
| PPAR gamma | - | 0.7887 | 78.87% |
| Honey bee toxicity | - | 0.9251 | 92.51% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.5503 | 55.03% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.67% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.81% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.24% | 98.59% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.80% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71333279 |
| LOTUS | LTS0049695 |
| wikiData | Q82716459 |