6-(2-Hydroxy-4-methoxyphenoxy)carbonylphenazine-1-carboxylic acid
| Internal ID | 4d6ed375-781e-4729-8755-626041b3aeef |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | 6-(2-hydroxy-4-methoxyphenoxy)carbonylphenazine-1-carboxylic acid |
| SMILES (Canonical) | COC1=CC(=C(C=C1)OC(=O)C2=CC=CC3=NC4=C(C=CC=C4N=C32)C(=O)O)O |
| SMILES (Isomeric) | COC1=CC(=C(C=C1)OC(=O)C2=CC=CC3=NC4=C(C=CC=C4N=C32)C(=O)O)O |
| InChI | InChI=1S/C21H14N2O6/c1-28-11-8-9-17(16(24)10-11)29-21(27)13-5-3-7-15-19(13)23-14-6-2-4-12(20(25)26)18(14)22-15/h2-10,24H,1H3,(H,25,26) |
| InChI Key | SOEXIDHAMZIJQQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H14N2O6 |
| Molecular Weight | 390.30 g/mol |
| Exact Mass | 390.08518617 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.41 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9487 | 94.87% |
| Caco-2 | - | 0.8515 | 85.15% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6814 | 68.14% |
| OATP2B1 inhibitior | - | 0.5779 | 57.79% |
| OATP1B1 inhibitior | + | 0.9587 | 95.87% |
| OATP1B3 inhibitior | + | 0.9578 | 95.78% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8484 | 84.84% |
| P-glycoprotein inhibitior | - | 0.4550 | 45.50% |
| P-glycoprotein substrate | - | 0.8651 | 86.51% |
| CYP3A4 substrate | - | 0.5442 | 54.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8749 | 87.49% |
| CYP3A4 inhibition | - | 0.9466 | 94.66% |
| CYP2C9 inhibition | - | 0.9514 | 95.14% |
| CYP2C19 inhibition | - | 0.9034 | 90.34% |
| CYP2D6 inhibition | - | 0.9062 | 90.62% |
| CYP1A2 inhibition | + | 0.6607 | 66.07% |
| CYP2C8 inhibition | + | 0.8121 | 81.21% |
| CYP inhibitory promiscuity | - | 0.8523 | 85.23% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5677 | 56.77% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.7740 | 77.40% |
| Skin irritation | - | 0.8134 | 81.34% |
| Skin corrosion | - | 0.9625 | 96.25% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7817 | 78.17% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9405 | 94.05% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5663 | 56.63% |
| Acute Oral Toxicity (c) | III | 0.6058 | 60.58% |
| Estrogen receptor binding | + | 0.7046 | 70.46% |
| Androgen receptor binding | + | 0.8350 | 83.50% |
| Thyroid receptor binding | + | 0.5460 | 54.60% |
| Glucocorticoid receptor binding | + | 0.7585 | 75.85% |
| Aromatase binding | - | 0.5336 | 53.36% |
| PPAR gamma | + | 0.8302 | 83.02% |
| Honey bee toxicity | - | 0.8852 | 88.52% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.8900 | 89.00% |
| Fish aquatic toxicity | - | 0.4139 | 41.39% |
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 | 95.29% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.82% | 86.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 94.69% | 81.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.46% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.93% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.65% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.08% | 99.15% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 92.65% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.63% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.53% | 95.50% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 91.45% | 87.67% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.49% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.27% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.98% | 99.17% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.29% | 97.36% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 88.25% | 90.20% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 88.14% | 94.42% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.42% | 96.00% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 86.39% | 97.53% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.59% | 94.73% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.45% | 92.67% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 81.04% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163113557 |
| LOTUS | LTS0262083 |
| wikiData | Q105256906 |