2-(5,10-Dihydrophenazine-1-carbonyloxy)acetic acid
| Internal ID | 73f88c42-277a-42ba-a58d-7b54c03bfe3d |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | 2-(5,10-dihydrophenazine-1-carbonyloxy)acetic acid |
| SMILES (Canonical) | C1=CC=C2C(=C1)NC3=CC=CC(=C3N2)C(=O)OCC(=O)O |
| SMILES (Isomeric) | C1=CC=C2C(=C1)NC3=CC=CC(=C3N2)C(=O)OCC(=O)O |
| InChI | InChI=1S/C15H12N2O4/c18-13(19)8-21-15(20)9-4-3-7-12-14(9)17-11-6-2-1-5-10(11)16-12/h1-7,16-17H,8H2,(H,18,19) |
| InChI Key | KFXYGNFKEYTDSF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H12N2O4 |
| Molecular Weight | 284.27 g/mol |
| Exact Mass | 284.07970687 g/mol |
| Topological Polar Surface Area (TPSA) | 87.70 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.73 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| SCHEMBL31659278 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7906 | 79.06% |
| Caco-2 | - | 0.7631 | 76.31% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7071 | 70.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9514 | 95.14% |
| OATP1B3 inhibitior | + | 0.9328 | 93.28% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6473 | 64.73% |
| P-glycoprotein inhibitior | - | 0.8936 | 89.36% |
| P-glycoprotein substrate | - | 0.9109 | 91.09% |
| CYP3A4 substrate | - | 0.5826 | 58.26% |
| CYP2C9 substrate | - | 0.5761 | 57.61% |
| CYP2D6 substrate | - | 0.9013 | 90.13% |
| CYP3A4 inhibition | - | 0.8542 | 85.42% |
| CYP2C9 inhibition | - | 0.6970 | 69.70% |
| CYP2C19 inhibition | - | 0.9064 | 90.64% |
| CYP2D6 inhibition | - | 0.9003 | 90.03% |
| CYP1A2 inhibition | - | 0.5191 | 51.91% |
| CYP2C8 inhibition | - | 0.6427 | 64.27% |
| CYP inhibitory promiscuity | - | 0.9189 | 91.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8730 | 87.30% |
| Carcinogenicity (trinary) | Non-required | 0.7129 | 71.29% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9134 | 91.34% |
| Skin irritation | - | 0.7978 | 79.78% |
| Skin corrosion | - | 0.9594 | 95.94% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7848 | 78.48% |
| Micronuclear | + | 0.7759 | 77.59% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8998 | 89.98% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6700 | 67.00% |
| Acute Oral Toxicity (c) | III | 0.7003 | 70.03% |
| Estrogen receptor binding | + | 0.7614 | 76.14% |
| Androgen receptor binding | + | 0.7110 | 71.10% |
| Thyroid receptor binding | - | 0.6286 | 62.86% |
| Glucocorticoid receptor binding | + | 0.8603 | 86.03% |
| Aromatase binding | + | 0.7942 | 79.42% |
| PPAR gamma | + | 0.8555 | 85.55% |
| Honey bee toxicity | - | 0.9260 | 92.60% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5955 | 59.55% |
| Fish aquatic toxicity | + | 0.6506 | 65.06% |
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 | 96.12% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.51% | 94.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.42% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.59% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.76% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.45% | 91.11% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.34% | 94.08% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.61% | 95.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.77% | 93.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.62% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.48% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.41% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11087303 |
| LOTUS | LTS0270163 |
| wikiData | Q105140616 |