2-[(hydroxyamino)-methylamino]cyclohexa-2,5-diene-1,4-dione
| Internal ID | a6a60ef5-739f-48d1-8d84-48c516caf1bf |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones |
| IUPAC Name | 2-[(hydroxyamino)-methylamino]cyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H8N2O3/c1-9(8-12)6-4-5(10)2-3-7(6)11/h2-4,8,12H,1H3 |
| InChI Key | FGICTAQFCLUOBH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H8N2O3 |
| Molecular Weight | 168.15 g/mol |
| Exact Mass | 168.05349212 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | -0.60 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2-[(hydroxyamino)-methylamino]cyclohexa-2,5-diene-1,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/2-hydroxyamino-methylaminocyclohexa-25-diene-14-dione.jpg "2D Structure of 2-[(hydroxyamino)-methylamino]cyclohexa-2,5-diene-1,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9265 | 92.65% |
| Caco-2 | + | 0.8463 | 84.63% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.8714 | 87.14% |
| Subcellular localzation | Mitochondria | 0.8512 | 85.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9373 | 93.73% |
| OATP1B3 inhibitior | + | 0.9436 | 94.36% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9621 | 96.21% |
| P-glycoprotein inhibitior | - | 0.9836 | 98.36% |
| P-glycoprotein substrate | - | 0.8763 | 87.63% |
| CYP3A4 substrate | - | 0.5687 | 56.87% |
| CYP2C9 substrate | + | 0.5959 | 59.59% |
| CYP2D6 substrate | - | 0.8377 | 83.77% |
| CYP3A4 inhibition | - | 0.8613 | 86.13% |
| CYP2C9 inhibition | - | 0.8661 | 86.61% |
| CYP2C19 inhibition | - | 0.8785 | 87.85% |
| CYP2D6 inhibition | - | 0.9110 | 91.10% |
| CYP1A2 inhibition | + | 0.5550 | 55.50% |
| CYP2C8 inhibition | - | 0.9887 | 98.87% |
| CYP inhibitory promiscuity | - | 0.9018 | 90.18% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.5243 | 52.43% |
| Carcinogenicity (trinary) | Non-required | 0.3977 | 39.77% |
| Eye corrosion | - | 0.9566 | 95.66% |
| Eye irritation | + | 0.8759 | 87.59% |
| Skin irritation | - | 0.6686 | 66.86% |
| Skin corrosion | - | 0.9237 | 92.37% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8570 | 85.70% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.7334 | 73.34% |
| skin sensitisation | - | 0.8051 | 80.51% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6091 | 60.91% |
| Acute Oral Toxicity (c) | III | 0.5945 | 59.45% |
| Estrogen receptor binding | - | 0.9169 | 91.69% |
| Androgen receptor binding | - | 0.7193 | 71.93% |
| Thyroid receptor binding | - | 0.7231 | 72.31% |
| Glucocorticoid receptor binding | - | 0.8462 | 84.62% |
| Aromatase binding | - | 0.8052 | 80.52% |
| PPAR gamma | - | 0.8149 | 81.49% |
| Honey bee toxicity | - | 0.9627 | 96.27% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.6496 | 64.96% |
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 | 91.73% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.00% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.70% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 5353574 |
| LOTUS | LTS0089837 |
| wikiData | Q82910169 |