Phenazin SB
| Internal ID | 5916b97e-a681-422d-8009-24a0f87bed76 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | 6-methoxy-9-(3-methylbut-2-enyl)phenazin-1-ol |
| SMILES (Canonical) | CC(=CCC1=C2C(=C(C=C1)OC)N=C3C=CC=C(C3=N2)O)C |
| SMILES (Isomeric) | CC(=CCC1=C2C(=C(C=C1)OC)N=C3C=CC=C(C3=N2)O)C |
| InChI | InChI=1S/C18H18N2O2/c1-11(2)7-8-12-9-10-15(22-3)18-16(12)20-17-13(19-18)5-4-6-14(17)21/h4-7,9-10,21H,8H2,1-3H3 |
| InChI Key | LBSWBOAXOOJWCI-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H18N2O2 |
| Molecular Weight | 294.30 g/mol |
| Exact Mass | 294.136827821 g/mol |
| Topological Polar Surface Area (TPSA) | 55.20 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.01 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | + | 0.8305 | 83.05% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7329 | 73.29% |
| OATP2B1 inhibitior | - | 0.7118 | 71.18% |
| OATP1B1 inhibitior | + | 0.9445 | 94.45% |
| OATP1B3 inhibitior | + | 0.9414 | 94.14% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7347 | 73.47% |
| P-glycoprotein inhibitior | - | 0.6662 | 66.62% |
| P-glycoprotein substrate | - | 0.7018 | 70.18% |
| CYP3A4 substrate | + | 0.5270 | 52.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7034 | 70.34% |
| CYP3A4 inhibition | + | 0.5931 | 59.31% |
| CYP2C9 inhibition | - | 0.7656 | 76.56% |
| CYP2C19 inhibition | + | 0.5336 | 53.36% |
| CYP2D6 inhibition | - | 0.7524 | 75.24% |
| CYP1A2 inhibition | + | 0.6447 | 64.47% |
| CYP2C8 inhibition | + | 0.6885 | 68.85% |
| CYP inhibitory promiscuity | + | 0.6562 | 65.62% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9223 | 92.23% |
| Carcinogenicity (trinary) | Non-required | 0.6397 | 63.97% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | - | 0.8127 | 81.27% |
| Skin corrosion | - | 0.9498 | 94.98% |
| Ames mutagenesis | + | 0.5646 | 56.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6833 | 68.33% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8150 | 81.50% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6121 | 61.21% |
| Acute Oral Toxicity (c) | III | 0.7145 | 71.45% |
| Estrogen receptor binding | + | 0.8965 | 89.65% |
| Androgen receptor binding | + | 0.7058 | 70.58% |
| Thyroid receptor binding | + | 0.7727 | 77.27% |
| Glucocorticoid receptor binding | + | 0.8856 | 88.56% |
| Aromatase binding | + | 0.8406 | 84.06% |
| PPAR gamma | + | 0.8457 | 84.57% |
| Honey bee toxicity | - | 0.9079 | 90.79% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.4313 | 43.13% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.03% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.00% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.05% | 96.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.00% | 90.20% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.80% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.46% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.44% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.18% | 94.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.15% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.14% | 91.49% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.18% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.34% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.24% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.54% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.44% | 99.23% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 80.35% | 94.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146683618 |
| LOTUS | LTS0029244 |
| wikiData | Q105149632 |