Phenacein
| Internal ID | feb70c18-d596-4e4a-b077-6512cbb69b91 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | 3,6-dihydroxyphenazine-1-carboxylic acid |
| SMILES (Canonical) | C1=CC2=NC3=C(C=C(C=C3N=C2C(=C1)O)O)C(=O)O |
| SMILES (Isomeric) | C1=CC2=NC3=C(C=C(C=C3N=C2C(=C1)O)O)C(=O)O |
| InChI | InChI=1S/C13H8N2O4/c16-6-4-7(13(18)19)11-9(5-6)15-12-8(14-11)2-1-3-10(12)17/h1-5,16-17H,(H,18,19) |
| InChI Key | NPAICBCRXGSAJJ-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C13H8N2O4 |
| Molecular Weight | 256.21 g/mol |
| Exact Mass | 256.04840674 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.89 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 94818-84-5 |
| 3,6-Dihydroxy-1-phenazinecarboxylic acid |
| SCHEMBL7326602 |
| DTXSID90915295 |
| 3,6-dihydroxy-1-phenazine carboxylic acid |
| 1-Phenazinecarboxylic acid, 3,6-dihydroxy- |
| 6-HYDROXY-3-OXO-3,5-DIHYDROPHENAZINE-1-CARBOXYLIC ACID |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9820 | 98.20% |
| Caco-2 | - | 0.8809 | 88.09% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7914 | 79.14% |
| OATP2B1 inhibitior | - | 0.6982 | 69.82% |
| OATP1B1 inhibitior | + | 0.9607 | 96.07% |
| OATP1B3 inhibitior | + | 0.9497 | 94.97% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5650 | 56.50% |
| P-glycoprotein inhibitior | - | 0.9473 | 94.73% |
| P-glycoprotein substrate | - | 0.9189 | 91.89% |
| CYP3A4 substrate | - | 0.6766 | 67.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9121 | 91.21% |
| CYP3A4 inhibition | - | 0.9413 | 94.13% |
| CYP2C9 inhibition | - | 0.9056 | 90.56% |
| CYP2C19 inhibition | - | 0.9213 | 92.13% |
| CYP2D6 inhibition | - | 0.9507 | 95.07% |
| CYP1A2 inhibition | + | 0.5659 | 56.59% |
| CYP2C8 inhibition | + | 0.6347 | 63.47% |
| CYP inhibitory promiscuity | - | 0.9299 | 92.99% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9180 | 91.80% |
| Carcinogenicity (trinary) | Non-required | 0.7035 | 70.35% |
| Eye corrosion | - | 0.9946 | 99.46% |
| Eye irritation | + | 0.8759 | 87.59% |
| Skin irritation | - | 0.7306 | 73.06% |
| Skin corrosion | - | 0.9843 | 98.43% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8982 | 89.82% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | - | 0.9065 | 90.65% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.6805 | 68.05% |
| Acute Oral Toxicity (c) | III | 0.7077 | 70.77% |
| Estrogen receptor binding | + | 0.6290 | 62.90% |
| Androgen receptor binding | + | 0.7862 | 78.62% |
| Thyroid receptor binding | + | 0.5881 | 58.81% |
| Glucocorticoid receptor binding | + | 0.8909 | 89.09% |
| Aromatase binding | + | 0.7986 | 79.86% |
| PPAR gamma | + | 0.9201 | 92.01% |
| Honey bee toxicity | - | 0.9687 | 96.87% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| Fish aquatic toxicity | - | 0.5749 | 57.49% |
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 | 92.79% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.05% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.78% | 99.15% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.51% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.42% | 86.33% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 89.43% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.29% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.30% | 98.75% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 84.47% | 92.51% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 84.47% | 87.67% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.15% | 81.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.14% | 91.49% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.13% | 95.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.15% | 94.62% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.13% | 93.04% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.49% | 94.73% |
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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| There are no matching plants. |
| PubChem | 135532321 |
| LOTUS | LTS0086057 |
| wikiData | Q105182927 |