1,6-dimethyl-6-(1H-pyrrole-2-carbonyloxymethyl)-4,5-dihydropyrimidine-4-carboxylic acid
| Internal ID | e4a701e1-b092-4f2b-ab44-525b55787051 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 1,6-dimethyl-6-(1H-pyrrole-2-carbonyloxymethyl)-4,5-dihydropyrimidine-4-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H17N3O4/c1-13(6-10(11(17)18)15-8-16(13)2)7-20-12(19)9-4-3-5-14-9/h3-5,8,10,14H,6-7H2,1-2H3,(H,17,18) |
| InChI Key | CWAAMSALISYLDC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H17N3O4 |
| Molecular Weight | 279.29 g/mol |
| Exact Mass | 279.12190603 g/mol |
| Topological Polar Surface Area (TPSA) | 95.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.75 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5537 | 55.37% |
| Caco-2 | + | 0.5114 | 51.14% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5410 | 54.10% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.9485 | 94.85% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7125 | 71.25% |
| P-glycoprotein inhibitior | - | 0.9472 | 94.72% |
| P-glycoprotein substrate | - | 0.6593 | 65.93% |
| CYP3A4 substrate | + | 0.6082 | 60.82% |
| CYP2C9 substrate | + | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8746 | 87.46% |
| CYP3A4 inhibition | - | 0.8373 | 83.73% |
| CYP2C9 inhibition | - | 0.8000 | 80.00% |
| CYP2C19 inhibition | - | 0.7970 | 79.70% |
| CYP2D6 inhibition | - | 0.8694 | 86.94% |
| CYP1A2 inhibition | - | 0.7445 | 74.45% |
| CYP2C8 inhibition | - | 0.6425 | 64.25% |
| CYP inhibitory promiscuity | - | 0.8751 | 87.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6183 | 61.83% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9604 | 96.04% |
| Skin irritation | - | 0.7630 | 76.30% |
| Skin corrosion | - | 0.9291 | 92.91% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6128 | 61.28% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8506 | 85.06% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.9076 | 90.76% |
| Acute Oral Toxicity (c) | III | 0.5813 | 58.13% |
| Estrogen receptor binding | - | 0.7067 | 70.67% |
| Androgen receptor binding | - | 0.6196 | 61.96% |
| Thyroid receptor binding | - | 0.6539 | 65.39% |
| Glucocorticoid receptor binding | - | 0.7573 | 75.73% |
| Aromatase binding | + | 0.6234 | 62.34% |
| PPAR gamma | - | 0.7561 | 75.61% |
| Honey bee toxicity | - | 0.9345 | 93.45% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6505 | 65.05% |
| Fish aquatic toxicity | + | 0.7867 | 78.67% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.47% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.69% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.90% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.24% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.00% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.94% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.31% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.90% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.43% | 97.09% |
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 | 73761322 |
| LOTUS | LTS0141498 |
| wikiData | Q104971114 |