6-Hydroxymethyl-1-phenazine-carboxamide
| Internal ID | 016d62bf-651f-4e21-9080-28113fddd2c3 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | 6-(hydroxymethyl)phenazine-1-carboxamide |
| SMILES (Canonical) | C1=CC(=C2C(=C1)N=C3C(=N2)C=CC=C3C(=O)N)CO |
| SMILES (Isomeric) | C1=CC(=C2C(=C1)N=C3C(=N2)C=CC=C3C(=O)N)CO |
| InChI | InChI=1S/C14H11N3O2/c15-14(19)9-4-2-6-11-13(9)17-10-5-1-3-8(7-18)12(10)16-11/h1-6,18H,7H2,(H2,15,19) |
| InChI Key | DLYZTNDKHPYHKD-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C14H11N3O2 |
| Molecular Weight | 253.26 g/mol |
| Exact Mass | 253.085126602 g/mol |
| Topological Polar Surface Area (TPSA) | 89.10 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 1.37 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | - | 0.5780 | 57.80% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6251 | 62.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9761 | 97.61% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6582 | 65.82% |
| P-glycoprotein inhibitior | - | 0.9270 | 92.70% |
| P-glycoprotein substrate | - | 0.8568 | 85.68% |
| CYP3A4 substrate | - | 0.6561 | 65.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8872 | 88.72% |
| CYP3A4 inhibition | - | 0.8945 | 89.45% |
| CYP2C9 inhibition | - | 0.8112 | 81.12% |
| CYP2C19 inhibition | - | 0.8232 | 82.32% |
| CYP2D6 inhibition | - | 0.8835 | 88.35% |
| CYP1A2 inhibition | + | 0.5990 | 59.90% |
| CYP2C8 inhibition | - | 0.7947 | 79.47% |
| CYP inhibitory promiscuity | - | 0.8706 | 87.06% |
| UGT catelyzed | - | 0.5841 | 58.41% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6791 | 67.91% |
| Eye corrosion | - | 0.9941 | 99.41% |
| Eye irritation | - | 0.9449 | 94.49% |
| Skin irritation | - | 0.7615 | 76.15% |
| Skin corrosion | - | 0.9685 | 96.85% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6987 | 69.87% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6024 | 60.24% |
| skin sensitisation | - | 0.8876 | 88.76% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7442 | 74.42% |
| Acute Oral Toxicity (c) | III | 0.7245 | 72.45% |
| Estrogen receptor binding | + | 0.8491 | 84.91% |
| Androgen receptor binding | + | 0.6101 | 61.01% |
| Thyroid receptor binding | + | 0.7298 | 72.98% |
| Glucocorticoid receptor binding | + | 0.9327 | 93.27% |
| Aromatase binding | + | 0.8850 | 88.50% |
| PPAR gamma | + | 0.9474 | 94.74% |
| Honey bee toxicity | - | 0.9783 | 97.83% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.9361 | 93.61% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.38% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.07% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.83% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.77% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.99% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.39% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.05% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.87% | 97.09% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 84.35% | 93.81% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 83.21% | 82.86% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.76% | 97.36% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 82.74% | 92.26% |
| CHEMBL2185 | Q96GD4 | Serine/threonine-protein kinase Aurora-B | 81.58% | 96.80% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.25% | 98.75% |
| CHEMBL5366 | Q9UGN5 | Poly [ADP-ribose] polymerase 2 | 81.06% | 98.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 44606805 |
| LOTUS | LTS0097831 |
| wikiData | Q77505501 |