5-Methylimidazo[4,5-e][1,2]thiazin-4-one
| Internal ID | 3b58e6de-80ab-4009-92d5-c1a32dc1ddd0 |
| Taxonomy | Organoheterocyclic compounds > Azoles > Imidazoles > Substituted imidazoles > N-substituted imidazoles |
| IUPAC Name | 5-methylimidazo[4,5-e]thiazin-4-one |
| SMILES (Canonical) | CN1C=NC2=C1C(=O)C=NS2 |
| SMILES (Isomeric) | CN1C=NC2=C1C(=O)C=NS2 |
| InChI | InChI=1S/C6H5N3OS/c1-9-3-7-6-5(9)4(10)2-8-11-6/h2-3H,1H3 |
| InChI Key | HWAONCBVRRROEO-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C6H5N3OS |
| Molecular Weight | 167.19 g/mol |
| Exact Mass | 167.01533297 g/mol |
| Topological Polar Surface Area (TPSA) | 72.60 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.39 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| SCHEMBL9653389 |
| AKOS006227690 |
![2D Structure of 5-Methylimidazo[4,5-e][1,2]thiazin-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/5-methylimidazo45-e12thiazin-4-one.jpg "2D Structure of 5-Methylimidazo[4,5-e][1,2]thiazin-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9907 | 99.07% |
| Caco-2 | + | 0.8157 | 81.57% |
| Blood Brain Barrier | + | 0.8067 | 80.67% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.6787 | 67.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9670 | 96.70% |
| OATP1B3 inhibitior | + | 0.9439 | 94.39% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9329 | 93.29% |
| P-glycoprotein inhibitior | - | 0.9756 | 97.56% |
| P-glycoprotein substrate | - | 0.9082 | 90.82% |
| CYP3A4 substrate | - | 0.6385 | 63.85% |
| CYP2C9 substrate | - | 0.7970 | 79.70% |
| CYP2D6 substrate | - | 0.8640 | 86.40% |
| CYP3A4 inhibition | - | 0.8317 | 83.17% |
| CYP2C9 inhibition | - | 0.6959 | 69.59% |
| CYP2C19 inhibition | - | 0.6711 | 67.11% |
| CYP2D6 inhibition | - | 0.9045 | 90.45% |
| CYP1A2 inhibition | + | 0.7700 | 77.00% |
| CYP2C8 inhibition | - | 0.9762 | 97.62% |
| CYP inhibitory promiscuity | - | 0.6470 | 64.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5967 | 59.67% |
| Eye corrosion | - | 0.9784 | 97.84% |
| Eye irritation | + | 0.7662 | 76.62% |
| Skin irritation | - | 0.7124 | 71.24% |
| Skin corrosion | - | 0.8551 | 85.51% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7558 | 75.58% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.7052 | 70.52% |
| skin sensitisation | - | 0.8111 | 81.11% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.5669 | 56.69% |
| Acute Oral Toxicity (c) | III | 0.5112 | 51.12% |
| Estrogen receptor binding | - | 0.9539 | 95.39% |
| Androgen receptor binding | - | 0.6198 | 61.98% |
| Thyroid receptor binding | - | 0.7089 | 70.89% |
| Glucocorticoid receptor binding | - | 0.5766 | 57.66% |
| Aromatase binding | - | 0.6570 | 65.70% |
| PPAR gamma | - | 0.8444 | 84.44% |
| Honey bee toxicity | - | 0.9101 | 91.01% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.5967 | 59.67% |
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 |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 92.00% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.97% | 98.95% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.15% | 93.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.80% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.81% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.56% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.25% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.13% | 93.65% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.73% | 94.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.44% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.15% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.01% | 86.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.41% | 81.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10154219 |
| LOTUS | LTS0004106 |
| wikiData | Q105034578 |