2-[3-[(6-Amino-2-methyl-4-pyrimidinyl)methyl]-4-methyl-5-thiazol-3-iumyl]ethanol chloride hydrochloride
| Internal ID | db6fbcce-64b2-4fd8-b995-a79ec515ff81 |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Aminopyrimidines and derivatives |
| IUPAC Name | 2-[3-[(6-amino-2-methylpyrimidin-4-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrochloride |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-12(13)15-9(2)14-10;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q+1;;/p-1 |
| InChI Key | WQRHEUJLQBIGEO-UHFFFAOYSA-M |
| Popularity | 0 references in papers |
| Molecular Formula | C12H18Cl2N4OS |
| Molecular Weight | 337.30 g/mol |
| Exact Mass | 336.0578378 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -1.97 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| Pharmakon1600-01505464 |
| NSC759139 |
| CCG-213458 |
| NSC-759139 |
| A835616 |
| 2-[3-[(6-amino-2-methylpyrimidin-4-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol;chloride;hydrochloride |
| 2-[3-[(6-azanyl-2-methyl-pyrimidin-4-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol chloride hydrochloride |
![2D Structure of 2-[3-[(6-Amino-2-methyl-4-pyrimidinyl)methyl]-4-methyl-5-thiazol-3-iumyl]ethanol chloride hydrochloride](https://plantaedb.com/storage/docs/compounds/2023/07/bbd714d0-2445-11ee-b96c-4bdb68033ff2.jpg "2D Structure of 2-[3-[(6-Amino-2-methyl-4-pyrimidinyl)methyl]-4-methyl-5-thiazol-3-iumyl]ethanol chloride hydrochloride")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9350 | 93.50% |
| Caco-2 | + | 0.7850 | 78.50% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Lysosomes | 0.6198 | 61.98% |
| OATP2B1 inhibitior | - | 0.8586 | 85.86% |
| OATP1B1 inhibitior | + | 0.8967 | 89.67% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.6163 | 61.63% |
| P-glycoprotein inhibitior | - | 0.9431 | 94.31% |
| P-glycoprotein substrate | - | 0.6136 | 61.36% |
| CYP3A4 substrate | - | 0.5274 | 52.74% |
| CYP2C9 substrate | - | 0.6058 | 60.58% |
| CYP2D6 substrate | - | 0.8801 | 88.01% |
| CYP3A4 inhibition | - | 0.8154 | 81.54% |
| CYP2C9 inhibition | - | 0.7178 | 71.78% |
| CYP2C19 inhibition | - | 0.7207 | 72.07% |
| CYP2D6 inhibition | - | 0.7617 | 76.17% |
| CYP1A2 inhibition | - | 0.5577 | 55.77% |
| CYP2C8 inhibition | + | 0.4611 | 46.11% |
| CYP inhibitory promiscuity | - | 0.7418 | 74.18% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.4980 | 49.80% |
| Eye corrosion | - | 0.9787 | 97.87% |
| Eye irritation | - | 0.9808 | 98.08% |
| Skin irritation | - | 0.7484 | 74.84% |
| Skin corrosion | - | 0.8988 | 89.88% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4014 | 40.14% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6015 | 60.15% |
| skin sensitisation | - | 0.8433 | 84.33% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7008 | 70.08% |
| Acute Oral Toxicity (c) | III | 0.5834 | 58.34% |
| Estrogen receptor binding | - | 0.6299 | 62.99% |
| Androgen receptor binding | + | 0.5814 | 58.14% |
| Thyroid receptor binding | + | 0.6610 | 66.10% |
| Glucocorticoid receptor binding | + | 0.6118 | 61.18% |
| Aromatase binding | - | 0.4931 | 49.31% |
| PPAR gamma | + | 0.6344 | 63.44% |
| Honey bee toxicity | - | 0.9119 | 91.19% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6451 | 64.51% |
| Fish aquatic toxicity | - | 0.4619 | 46.19% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.34% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.97% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.95% | 86.33% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 88.15% | 83.57% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 88.13% | 93.10% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.60% | 94.73% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.58% | 93.65% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.98% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.39% | 98.95% |
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