6-((1R)-1-hydroxyethyl)phenazine-1-carboxylic acid
| Internal ID | 5cd3e8a5-c8dd-4e6f-b223-59f58c94fc10 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | 6-[(1R)-1-hydroxyethyl]phenazine-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H12N2O3/c1-8(18)9-4-2-6-11-13(9)16-12-7-3-5-10(15(19)20)14(12)17-11/h2-8,18H,1H3,(H,19,20)/t8-/m1/s1 |
| InChI Key | OWDPOEGUZYTAJW-MRVPVSSYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H12N2O3 |
| Molecular Weight | 268.27 g/mol |
| Exact Mass | 268.08479225 g/mol |
| Topological Polar Surface Area (TPSA) | 83.30 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 6-[(1R)-1-hydroxyethyl]phenazine-1-carboxylic acid |
| CHEMBL5169847 |
| CHEBI:182621 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | - | 0.5630 | 56.30% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8319 | 83.19% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.9732 | 97.32% |
| OATP1B3 inhibitior | + | 0.9604 | 96.04% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7225 | 72.25% |
| P-glycoprotein inhibitior | - | 0.9055 | 90.55% |
| P-glycoprotein substrate | - | 0.9269 | 92.69% |
| CYP3A4 substrate | - | 0.7032 | 70.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9082 | 90.82% |
| CYP3A4 inhibition | - | 0.9144 | 91.44% |
| CYP2C9 inhibition | - | 0.9253 | 92.53% |
| CYP2C19 inhibition | - | 0.9458 | 94.58% |
| CYP2D6 inhibition | - | 0.9790 | 97.90% |
| CYP1A2 inhibition | - | 0.5534 | 55.34% |
| CYP2C8 inhibition | - | 0.8771 | 87.71% |
| CYP inhibitory promiscuity | - | 0.9265 | 92.65% |
| UGT catelyzed | + | 0.5159 | 51.59% |
| Carcinogenicity (binary) | - | 0.8757 | 87.57% |
| Carcinogenicity (trinary) | Non-required | 0.7184 | 71.84% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.7603 | 76.03% |
| Skin irritation | - | 0.6274 | 62.74% |
| Skin corrosion | - | 0.9716 | 97.16% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8443 | 84.43% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.9239 | 92.39% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.5694 | 56.94% |
| Acute Oral Toxicity (c) | III | 0.6136 | 61.36% |
| Estrogen receptor binding | + | 0.6306 | 63.06% |
| Androgen receptor binding | - | 0.5645 | 56.45% |
| Thyroid receptor binding | + | 0.6140 | 61.40% |
| Glucocorticoid receptor binding | + | 0.8817 | 88.17% |
| Aromatase binding | + | 0.8390 | 83.90% |
| PPAR gamma | + | 0.8377 | 83.77% |
| Honey bee toxicity | - | 0.9637 | 96.37% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.8900 | 89.00% |
| Fish aquatic toxicity | - | 0.6529 | 65.29% |
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 | 96.42% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.57% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.27% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.66% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.60% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.48% | 93.56% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 91.36% | 81.11% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 88.69% | 87.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.57% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.87% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.49% | 96.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.46% | 97.36% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.27% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 56928077 |
| LOTUS | LTS0076054 |
| wikiData | Q105201936 |