5-(2-Hydroxyacetyl)-5,10-dihydrophenazine-1-carboxylic acid
| Internal ID | 34da6b28-8e41-4ffb-b575-af3116e25745 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | 5-(2-hydroxyacetyl)-10H-phenazine-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H12N2O4/c18-8-13(19)17-11-6-2-1-5-10(11)16-14-9(15(20)21)4-3-7-12(14)17/h1-7,16,18H,8H2,(H,20,21) |
| InChI Key | NXXFSEZACTZCGP-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H12N2O4 |
| Molecular Weight | 284.27 g/mol |
| Exact Mass | 284.07970687 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.10 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| 5-(2-hydroxyacetyl)-10H-phenazine-1-carboxylic acid |
| RefChem:101613 |
| 5-(2-Hydroxyacetyl)-5,10-dihydrophenazine-1-carboxylate |
| CHEMBL3233853 |
| CHEBI:206664 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5184 | 51.84% |
| Caco-2 | + | 0.5102 | 51.02% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5743 | 57.43% |
| OATP2B1 inhibitior | - | 0.8614 | 86.14% |
| OATP1B1 inhibitior | + | 0.9466 | 94.66% |
| OATP1B3 inhibitior | + | 0.9333 | 93.33% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5905 | 59.05% |
| P-glycoprotein inhibitior | - | 0.9459 | 94.59% |
| P-glycoprotein substrate | - | 0.8245 | 82.45% |
| CYP3A4 substrate | - | 0.6501 | 65.01% |
| CYP2C9 substrate | - | 0.5993 | 59.93% |
| CYP2D6 substrate | - | 0.8933 | 89.33% |
| CYP3A4 inhibition | - | 0.9685 | 96.85% |
| CYP2C9 inhibition | - | 0.7803 | 78.03% |
| CYP2C19 inhibition | - | 0.8864 | 88.64% |
| CYP2D6 inhibition | - | 0.9380 | 93.80% |
| CYP1A2 inhibition | - | 0.8004 | 80.04% |
| CYP2C8 inhibition | - | 0.8046 | 80.46% |
| CYP inhibitory promiscuity | - | 0.8134 | 81.34% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6907 | 69.07% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.6555 | 65.55% |
| Skin irritation | - | 0.7930 | 79.30% |
| Skin corrosion | - | 0.9599 | 95.99% |
| Ames mutagenesis | - | 0.6323 | 63.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9523 | 95.23% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.9036 | 90.36% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.4496 | 44.96% |
| Acute Oral Toxicity (c) | III | 0.6420 | 64.20% |
| Estrogen receptor binding | + | 0.7171 | 71.71% |
| Androgen receptor binding | + | 0.6212 | 62.12% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.9252 | 92.52% |
| Aromatase binding | + | 0.7589 | 75.89% |
| PPAR gamma | + | 0.8750 | 87.50% |
| Honey bee toxicity | - | 0.9657 | 96.57% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.5944 | 59.44% |
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 |
|---|---|---|---|---|
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 96.98% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.69% | 96.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 92.61% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.55% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.21% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.37% | 86.33% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.06% | 93.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.86% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.28% | 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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| PubChem | 44715281 |
| LOTUS | LTS0055569 |
| wikiData | Q77515361 |