6-(3-Methyl-2-butenyl)-1-phenazinecarboxylic acid
| Internal ID | 9fed524e-a14e-4269-9996-83b3fb17b189 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | 6-(3-methylbut-2-enyl)phenazine-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H16N2O2/c1-11(2)9-10-12-5-3-7-14-16(12)19-15-8-4-6-13(18(21)22)17(15)20-14/h3-9H,10H2,1-2H3,(H,21,22) |
| InChI Key | CVDTVMVFBZCMRF-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H16N2O2 |
| Molecular Weight | 292.30 g/mol |
| Exact Mass | 292.121177757 g/mol |
| Topological Polar Surface Area (TPSA) | 63.10 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.99 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 85223-60-5 |
| 6-Mbpc |
| 6-(3-Methyl-2-butenyl)-1-phenazinecarboxylic acid |
| SCHEMBL3724893 |
| DTXSID901005709 |
| 6-(3-methylbut-2-en-1-yl)phenazine-1-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.5961 | 59.61% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6976 | 69.76% |
| OATP2B1 inhibitior | - | 0.7131 | 71.31% |
| OATP1B1 inhibitior | + | 0.9646 | 96.46% |
| OATP1B3 inhibitior | + | 0.9382 | 93.82% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8267 | 82.67% |
| P-glycoprotein inhibitior | - | 0.7555 | 75.55% |
| P-glycoprotein substrate | - | 0.8845 | 88.45% |
| CYP3A4 substrate | - | 0.6830 | 68.30% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9130 | 91.30% |
| CYP3A4 inhibition | - | 0.8216 | 82.16% |
| CYP2C9 inhibition | - | 0.7628 | 76.28% |
| CYP2C19 inhibition | - | 0.8908 | 89.08% |
| CYP2D6 inhibition | - | 0.8674 | 86.74% |
| CYP1A2 inhibition | - | 0.7279 | 72.79% |
| CYP2C8 inhibition | - | 0.7313 | 73.13% |
| CYP inhibitory promiscuity | - | 0.7987 | 79.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8357 | 83.57% |
| Carcinogenicity (trinary) | Non-required | 0.7288 | 72.88% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.8480 | 84.80% |
| Skin irritation | - | 0.6375 | 63.75% |
| Skin corrosion | - | 0.9342 | 93.42% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6638 | 66.38% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | - | 0.7193 | 71.93% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6361 | 63.61% |
| Acute Oral Toxicity (c) | III | 0.7516 | 75.16% |
| Estrogen receptor binding | + | 0.9023 | 90.23% |
| Androgen receptor binding | - | 0.4886 | 48.86% |
| Thyroid receptor binding | + | 0.7366 | 73.66% |
| Glucocorticoid receptor binding | + | 0.8981 | 89.81% |
| Aromatase binding | + | 0.8145 | 81.45% |
| PPAR gamma | + | 0.9510 | 95.10% |
| Honey bee toxicity | - | 0.9581 | 95.81% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.8300 | 83.00% |
| Fish aquatic toxicity | + | 0.8978 | 89.78% |
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 | 96.02% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.62% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.15% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.98% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.93% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.14% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.91% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.78% | 99.23% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 88.62% | 81.11% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 86.89% | 87.67% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.54% | 97.36% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.82% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.48% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 134938 |
| LOTUS | LTS0231340 |
| wikiData | Q83001183 |