Saphenic acid methyl ether
| Internal ID | eecd33e2-38cd-4966-8518-551f572d6736 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | 6-(1-methoxyethyl)phenazine-1-carboxylic acid |
| SMILES (Canonical) | CC(C1=C2C(=CC=C1)N=C3C(=N2)C=CC=C3C(=O)O)OC |
| SMILES (Isomeric) | CC(C1=C2C(=CC=C1)N=C3C(=N2)C=CC=C3C(=O)O)OC |
| InChI | InChI=1S/C16H14N2O3/c1-9(21-2)10-5-3-7-12-14(10)17-13-8-4-6-11(16(19)20)15(13)18-12/h3-9H,1-2H3,(H,19,20) |
| InChI Key | TVFJHRBUWCSCPK-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H14N2O3 |
| Molecular Weight | 282.29 g/mol |
| Exact Mass | 282.10044231 g/mol |
| Topological Polar Surface Area (TPSA) | 72.30 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 3.19 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9896 | 98.96% |
| Caco-2 | + | 0.7202 | 72.02% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8715 | 87.15% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.9620 | 96.20% |
| OATP1B3 inhibitior | + | 0.9500 | 95.00% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7193 | 71.93% |
| P-glycoprotein inhibitior | - | 0.7357 | 73.57% |
| P-glycoprotein substrate | - | 0.9118 | 91.18% |
| CYP3A4 substrate | - | 0.6425 | 64.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9266 | 92.66% |
| CYP3A4 inhibition | - | 0.7992 | 79.92% |
| CYP2C9 inhibition | - | 0.9445 | 94.45% |
| CYP2C19 inhibition | - | 0.8986 | 89.86% |
| CYP2D6 inhibition | - | 0.9590 | 95.90% |
| CYP1A2 inhibition | - | 0.5555 | 55.55% |
| CYP2C8 inhibition | - | 0.7863 | 78.63% |
| CYP inhibitory promiscuity | - | 0.8408 | 84.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9126 | 91.26% |
| Carcinogenicity (trinary) | Non-required | 0.6783 | 67.83% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.6998 | 69.98% |
| Skin irritation | - | 0.7226 | 72.26% |
| Skin corrosion | - | 0.9813 | 98.13% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5658 | 56.58% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.9298 | 92.98% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5806 | 58.06% |
| Acute Oral Toxicity (c) | III | 0.6275 | 62.75% |
| Estrogen receptor binding | + | 0.7885 | 78.85% |
| Androgen receptor binding | + | 0.5291 | 52.91% |
| Thyroid receptor binding | + | 0.7122 | 71.22% |
| Glucocorticoid receptor binding | + | 0.7913 | 79.13% |
| Aromatase binding | + | 0.8395 | 83.95% |
| PPAR gamma | + | 0.8109 | 81.09% |
| Honey bee toxicity | - | 0.9010 | 90.10% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| Fish aquatic toxicity | - | 0.7266 | 72.66% |
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 | 95.80% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.59% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.57% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.95% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.49% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.82% | 86.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.47% | 81.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.45% | 93.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.86% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.78% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.40% | 95.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.06% | 97.36% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 80.09% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85590904 |
| LOTUS | LTS0110108 |
| wikiData | Q77572259 |