4-(3-Methylbut-2-enyl)phenazin-1-ol
| Internal ID | ca4ec375-be18-423a-b427-3272ef5cfcbf |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | 4-(3-methylbut-2-enyl)phenazin-1-ol |
| SMILES (Canonical) | CC(=CCC1=CC=C(C2=NC3=CC=CC=C3N=C12)O)C |
| SMILES (Isomeric) | CC(=CCC1=CC=C(C2=NC3=CC=CC=C3N=C12)O)C |
| InChI | InChI=1S/C17H16N2O/c1-11(2)7-8-12-9-10-15(20)17-16(12)18-13-5-3-4-6-14(13)19-17/h3-7,9-10,20H,8H2,1-2H3 |
| InChI Key | DCPGJTYJDDAAMX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H16N2O |
| Molecular Weight | 264.32 g/mol |
| Exact Mass | 264.126263138 g/mol |
| Topological Polar Surface Area (TPSA) | 46.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.00 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.7781 | 77.81% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6932 | 69.32% |
| OATP2B1 inhibitior | - | 0.7137 | 71.37% |
| OATP1B1 inhibitior | + | 0.9455 | 94.55% |
| OATP1B3 inhibitior | + | 0.9524 | 95.24% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.5955 | 59.55% |
| P-glycoprotein inhibitior | - | 0.7411 | 74.11% |
| P-glycoprotein substrate | - | 0.9388 | 93.88% |
| CYP3A4 substrate | - | 0.6051 | 60.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7447 | 74.47% |
| CYP3A4 inhibition | - | 0.6057 | 60.57% |
| CYP2C9 inhibition | - | 0.7460 | 74.60% |
| CYP2C19 inhibition | - | 0.6699 | 66.99% |
| CYP2D6 inhibition | - | 0.7252 | 72.52% |
| CYP1A2 inhibition | + | 0.7801 | 78.01% |
| CYP2C8 inhibition | - | 0.6185 | 61.85% |
| CYP inhibitory promiscuity | + | 0.6111 | 61.11% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8954 | 89.54% |
| Carcinogenicity (trinary) | Non-required | 0.6955 | 69.55% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.5405 | 54.05% |
| Skin irritation | - | 0.7759 | 77.59% |
| Skin corrosion | - | 0.9221 | 92.21% |
| Ames mutagenesis | + | 0.5146 | 51.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4409 | 44.09% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.6324 | 63.24% |
| skin sensitisation | - | 0.7179 | 71.79% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.7109 | 71.09% |
| Acute Oral Toxicity (c) | III | 0.7272 | 72.72% |
| Estrogen receptor binding | + | 0.8894 | 88.94% |
| Androgen receptor binding | + | 0.7666 | 76.66% |
| Thyroid receptor binding | + | 0.7817 | 78.17% |
| Glucocorticoid receptor binding | + | 0.8489 | 84.89% |
| Aromatase binding | + | 0.8260 | 82.60% |
| PPAR gamma | + | 0.9089 | 90.89% |
| Honey bee toxicity | - | 0.9382 | 93.82% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7231 | 72.31% |
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 | 98.23% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.99% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.96% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.16% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.13% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.85% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.71% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.30% | 95.56% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 84.53% | 91.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.69% | 99.23% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 80.20% | 91.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163108134 |
| LOTUS | LTS0163533 |
| wikiData | Q104975762 |