Zapotidine
| Internal ID | 2f409b86-ee28-4c8c-9f52-3bfa5c27ef79 |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Pyrimidinethiones |
| IUPAC Name | 6-methyl-7,8-dihydroimidazo[1,5-c]pyrimidine-5-thione |
| SMILES (Canonical) | CN1CCC2=CN=CN2C1=S |
| SMILES (Isomeric) | CN1CCC2=CN=CN2C1=S |
| InChI | InChI=1S/C7H9N3S/c1-9-3-2-6-4-8-5-10(6)7(9)11/h4-5H,2-3H2,1H3 |
| InChI Key | OXVNSOXLMCVHBU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H9N3S |
| Molecular Weight | 167.23 g/mol |
| Exact Mass | 167.05171847 g/mol |
| Topological Polar Surface Area (TPSA) | 53.20 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.50 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 525-84-8 |
| DTXSID801195111 |
| 6-Methylimidazo[1,5-c]tetrahydropyrimidine-5-thione |
| 7,8-Dihydro-6-methylimidazo[1,5-c]pyrimidine-5(6H)-thione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | + | 0.7782 | 77.82% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.6532 | 65.32% |
| OATP2B1 inhibitior | - | 0.8658 | 86.58% |
| OATP1B1 inhibitior | + | 0.9636 | 96.36% |
| OATP1B3 inhibitior | + | 0.9450 | 94.50% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.9041 | 90.41% |
| P-glycoprotein inhibitior | - | 0.9901 | 99.01% |
| P-glycoprotein substrate | - | 0.8807 | 88.07% |
| CYP3A4 substrate | - | 0.7036 | 70.36% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7954 | 79.54% |
| CYP3A4 inhibition | - | 0.6744 | 67.44% |
| CYP2C9 inhibition | - | 0.8211 | 82.11% |
| CYP2C19 inhibition | - | 0.7189 | 71.89% |
| CYP2D6 inhibition | - | 0.8776 | 87.76% |
| CYP1A2 inhibition | + | 0.6214 | 62.14% |
| CYP2C8 inhibition | - | 0.9789 | 97.89% |
| CYP inhibitory promiscuity | + | 0.5859 | 58.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6269 | 62.69% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9722 | 97.22% |
| Skin irritation | - | 0.5758 | 57.58% |
| Skin corrosion | - | 0.8598 | 85.98% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4882 | 48.82% |
| Micronuclear | + | 0.6559 | 65.59% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8609 | 86.09% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8021 | 80.21% |
| Acute Oral Toxicity (c) | III | 0.5635 | 56.35% |
| Estrogen receptor binding | - | 0.7969 | 79.69% |
| Androgen receptor binding | - | 0.8109 | 81.09% |
| Thyroid receptor binding | - | 0.7178 | 71.78% |
| Glucocorticoid receptor binding | - | 0.6137 | 61.37% |
| Aromatase binding | - | 0.7619 | 76.19% |
| PPAR gamma | - | 0.8530 | 85.30% |
| Honey bee toxicity | - | 0.9648 | 96.48% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.6625 | 66.25% |
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 | 95.95% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.39% | 93.40% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 88.81% | 93.65% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.74% | 90.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 84.92% | 98.46% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.66% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.68% | 98.95% |
| CHEMBL2094108 | P49354 | Protein farnesyltransferase | 82.55% | 97.92% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.14% | 85.30% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.70% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.23% | 95.56% |
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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| PubChem | 12445018 |
| NPASS | NPC31504 |
| LOTUS | LTS0024129 |
| wikiData | Q105202963 |