4-Hydroxy-3-nitrosobenzamide
| Internal ID | 30ed56c4-cefe-4baa-ac63-bda62ba3779f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzamides |
| IUPAC Name | 4-hydroxy-3-nitrosobenzamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H6N2O3/c8-7(11)4-1-2-6(10)5(3-4)9-12/h1-3,10H,(H2,8,11) |
| InChI Key | GUWUNALKOAAXJC-UHFFFAOYSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C7H6N2O3 |
| Molecular Weight | 166.13 g/mol |
| Exact Mass | 166.03784206 g/mol |
| Topological Polar Surface Area (TPSA) | 92.80 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.89 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| C12114 |
| AC1L9EXN |
| 162152-90-1 |
| CTK0A9587 |
| Benzamide, 4-hydroxy-3-nitroso- |
| CHEBI:29487 |
| DTXSID80332119 |
| Q27110098 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9832 | 98.32% |
| Caco-2 | + | 0.7676 | 76.76% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8170 | 81.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9756 | 97.56% |
| OATP1B3 inhibitior | + | 0.9514 | 95.14% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9665 | 96.65% |
| P-glycoprotein inhibitior | - | 0.9834 | 98.34% |
| P-glycoprotein substrate | - | 0.9621 | 96.21% |
| CYP3A4 substrate | - | 0.7492 | 74.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8594 | 85.94% |
| CYP3A4 inhibition | - | 0.8798 | 87.98% |
| CYP2C9 inhibition | - | 0.8189 | 81.89% |
| CYP2C19 inhibition | - | 0.8077 | 80.77% |
| CYP2D6 inhibition | - | 0.9400 | 94.00% |
| CYP1A2 inhibition | - | 0.7330 | 73.30% |
| CYP2C8 inhibition | - | 0.8508 | 85.08% |
| CYP inhibitory promiscuity | - | 0.9387 | 93.87% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | + | 0.5290 | 52.90% |
| Carcinogenicity (trinary) | Non-required | 0.5464 | 54.64% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | + | 0.9509 | 95.09% |
| Skin irritation | - | 0.6898 | 68.98% |
| Skin corrosion | - | 0.9670 | 96.70% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8587 | 85.87% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.7875 | 78.75% |
| skin sensitisation | - | 0.7566 | 75.66% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5789 | 57.89% |
| Nephrotoxicity | - | 0.6115 | 61.15% |
| Acute Oral Toxicity (c) | III | 0.6949 | 69.49% |
| Estrogen receptor binding | - | 0.8539 | 85.39% |
| Androgen receptor binding | + | 0.6010 | 60.10% |
| Thyroid receptor binding | - | 0.6962 | 69.62% |
| Glucocorticoid receptor binding | - | 0.5223 | 52.23% |
| Aromatase binding | - | 0.5755 | 57.55% |
| PPAR gamma | - | 0.6392 | 63.92% |
| Honey bee toxicity | - | 0.9491 | 94.91% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.7392 | 73.92% |
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 | 98.11% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.77% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.55% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.81% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.71% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 82.07% | 90.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.89% | 92.94% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 80.68% | 89.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 443631 |
| LOTUS | LTS0233975 |
| wikiData | Q27110098 |