Caripyrin
| Internal ID | 8c20d50e-b477-428f-82b4-b80ddf6939fe |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridine-2-carboxylic acids > 5-alkyl-2-carboxypyrimidines |
| IUPAC Name | methyl 5-(3-methyloxiran-2-yl)pyridine-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H11NO3/c1-6-9(14-6)7-3-4-8(11-5-7)10(12)13-2/h3-6,9H,1-2H3 |
| InChI Key | DLDOQXDHLFJKLM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H11NO3 |
| Molecular Weight | 193.20 g/mol |
| Exact Mass | 193.07389321 g/mol |
| Topological Polar Surface Area (TPSA) | 51.70 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.33 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9820 | 98.20% |
| Caco-2 | + | 0.7262 | 72.62% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8941 | 89.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9278 | 92.78% |
| OATP1B3 inhibitior | + | 0.9564 | 95.64% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9591 | 95.91% |
| P-glycoprotein inhibitior | - | 0.9797 | 97.97% |
| P-glycoprotein substrate | - | 0.9634 | 96.34% |
| CYP3A4 substrate | - | 0.5268 | 52.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8774 | 87.74% |
| CYP3A4 inhibition | - | 0.8750 | 87.50% |
| CYP2C9 inhibition | - | 0.8388 | 83.88% |
| CYP2C19 inhibition | - | 0.6117 | 61.17% |
| CYP2D6 inhibition | - | 0.9552 | 95.52% |
| CYP1A2 inhibition | - | 0.5500 | 55.00% |
| CYP2C8 inhibition | - | 0.6958 | 69.58% |
| CYP inhibitory promiscuity | - | 0.5917 | 59.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6780 | 67.80% |
| Eye corrosion | - | 0.9772 | 97.72% |
| Eye irritation | + | 0.7913 | 79.13% |
| Skin irritation | - | 0.6517 | 65.17% |
| Skin corrosion | - | 0.9684 | 96.84% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4677 | 46.77% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8823 | 88.23% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4599 | 45.99% |
| Acute Oral Toxicity (c) | III | 0.5959 | 59.59% |
| Estrogen receptor binding | - | 0.8429 | 84.29% |
| Androgen receptor binding | - | 0.8954 | 89.54% |
| Thyroid receptor binding | - | 0.8110 | 81.10% |
| Glucocorticoid receptor binding | - | 0.8919 | 89.19% |
| Aromatase binding | + | 0.6086 | 60.86% |
| PPAR gamma | - | 0.8534 | 85.34% |
| Honey bee toxicity | - | 0.9298 | 92.98% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.8493 | 84.93% |
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 | 96.31% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.78% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.72% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.34% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.91% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.62% | 91.11% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.55% | 81.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.96% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.40% | 90.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.89% | 97.53% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.58% | 99.23% |
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 | 75219706 |
| LOTUS | LTS0127355 |
| wikiData | Q77625489 |