4-Diazo-3-methoxy-2,5-cyclohexadien-1-one
| Internal ID | dcf092f5-bff4-4bc7-bc56-67cc34628db6 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Aniline and substituted anilines > Methoxyanilines |
| IUPAC Name | 4-diazonio-3-methoxyphenolate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H6N2O2/c1-11-7-4-5(10)2-3-6(7)9-8/h2-4H,1H3 |
| InChI Key | JGURBIRPPYXGNF-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C7H6N2O2 |
| Molecular Weight | 150.13 g/mol |
| Exact Mass | 150.042927438 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 1.25 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 105114-23-6 |
| 4-diazonio-3-methoxyphenolate |
| SQ 30957 |
| 2,5-Cyclohexadien-1-one, 4-diazo-3-methoxy- |
| DTXSID40146956 |
| JGURBIRPPYXGNF-UHFFFAOYSA-N |
| AKOS006276528 |
| SQ-30,957 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9781 | 97.81% |
| Caco-2 | + | 0.8775 | 87.75% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.8684 | 86.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9091 | 90.91% |
| OATP1B3 inhibitior | + | 0.9654 | 96.54% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9107 | 91.07% |
| P-glycoprotein inhibitior | - | 0.9762 | 97.62% |
| P-glycoprotein substrate | - | 0.9266 | 92.66% |
| CYP3A4 substrate | - | 0.6027 | 60.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7630 | 76.30% |
| CYP3A4 inhibition | - | 0.9347 | 93.47% |
| CYP2C9 inhibition | - | 0.7677 | 76.77% |
| CYP2C19 inhibition | - | 0.7443 | 74.43% |
| CYP2D6 inhibition | - | 0.9190 | 91.90% |
| CYP1A2 inhibition | + | 0.7207 | 72.07% |
| CYP2C8 inhibition | + | 0.4571 | 45.71% |
| CYP inhibitory promiscuity | - | 0.7103 | 71.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5887 | 58.87% |
| Carcinogenicity (trinary) | Warning | 0.5061 | 50.61% |
| Eye corrosion | - | 0.9063 | 90.63% |
| Eye irritation | + | 0.9969 | 99.69% |
| Skin irritation | - | 0.7254 | 72.54% |
| Skin corrosion | - | 0.9464 | 94.64% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5183 | 51.83% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8052 | 80.52% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6417 | 64.17% |
| Acute Oral Toxicity (c) | III | 0.6090 | 60.90% |
| Estrogen receptor binding | - | 0.7788 | 77.88% |
| Androgen receptor binding | - | 0.7248 | 72.48% |
| Thyroid receptor binding | - | 0.7184 | 71.84% |
| Glucocorticoid receptor binding | - | 0.8975 | 89.75% |
| Aromatase binding | - | 0.8162 | 81.62% |
| PPAR gamma | - | 0.6803 | 68.03% |
| Honey bee toxicity | - | 0.7851 | 78.51% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.3878 | 38.78% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.26% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.37% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.44% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.64% | 89.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.00% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.83% | 98.75% |
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 | 128791 |
| LOTUS | LTS0148514 |
| wikiData | Q83011858 |