5-acetyl-3-amino-1,4-dioxonaphthalene-2-carboxamide
| Internal ID | 1a5ac89a-e476-4386-aef1-a1654f6587ea |
| Taxonomy | Benzenoids > Naphthalenes > Naphthalenecarboxylic acids and derivatives |
| IUPAC Name | 5-acetyl-3-amino-1,4-dioxonaphthalene-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H10N2O4/c1-5(16)6-3-2-4-7-8(6)12(18)10(14)9(11(7)17)13(15)19/h2-4H,14H2,1H3,(H2,15,19) |
| InChI Key | GEZOTJVKGITFJU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H10N2O4 |
| Molecular Weight | 258.23 g/mol |
| Exact Mass | 258.06405680 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | -0.03 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9823 | 98.23% |
| Caco-2 | + | 0.5143 | 51.43% |
| Blood Brain Barrier | + | 0.6121 | 61.21% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.5598 | 55.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9546 | 95.46% |
| OATP1B3 inhibitior | + | 0.9514 | 95.14% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9838 | 98.38% |
| BSEP inhibitior | - | 0.7911 | 79.11% |
| P-glycoprotein inhibitior | - | 0.9190 | 91.90% |
| P-glycoprotein substrate | - | 0.6283 | 62.83% |
| CYP3A4 substrate | - | 0.6085 | 60.85% |
| CYP2C9 substrate | - | 0.7905 | 79.05% |
| CYP2D6 substrate | - | 0.8502 | 85.02% |
| CYP3A4 inhibition | - | 0.5601 | 56.01% |
| CYP2C9 inhibition | - | 0.6396 | 63.96% |
| CYP2C19 inhibition | - | 0.5801 | 58.01% |
| CYP2D6 inhibition | - | 0.8406 | 84.06% |
| CYP1A2 inhibition | + | 0.8299 | 82.99% |
| CYP2C8 inhibition | - | 0.9173 | 91.73% |
| CYP inhibitory promiscuity | + | 0.8062 | 80.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8082 | 80.82% |
| Carcinogenicity (trinary) | Non-required | 0.5464 | 54.64% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.7478 | 74.78% |
| Skin irritation | - | 0.8434 | 84.34% |
| Skin corrosion | - | 0.9614 | 96.14% |
| Ames mutagenesis | + | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7410 | 74.10% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8973 | 89.73% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.8136 | 81.36% |
| Acute Oral Toxicity (c) | III | 0.5071 | 50.71% |
| Estrogen receptor binding | + | 0.6138 | 61.38% |
| Androgen receptor binding | - | 0.6312 | 63.12% |
| Thyroid receptor binding | - | 0.7414 | 74.14% |
| Glucocorticoid receptor binding | + | 0.7960 | 79.60% |
| Aromatase binding | - | 0.7276 | 72.76% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9079 | 90.79% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.8733 | 87.33% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.22% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.76% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.96% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.27% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.15% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.10% | 98.75% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.20% | 94.42% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.37% | 94.73% |
| CHEMBL3180 | O00748 | Carboxylesterase 2 | 84.06% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.81% | 86.33% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.87% | 96.67% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.37% | 83.10% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.86% | 93.03% |
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| PubChem | 134827 |
| LOTUS | LTS0272332 |
| wikiData | Q83000311 |