4-Nitrosobenzoic acid
| Internal ID | 2fb38052-78aa-4457-b3dc-f3ffc42b3c33 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acids |
| IUPAC Name | 4-nitrosobenzoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H5NO3/c9-7(10)5-1-3-6(8-11)4-2-5/h1-4H,(H,9,10) |
| InChI Key | CYTWMXYLKADNKE-UHFFFAOYSA-N |
| Popularity | 16 references in papers |
| Molecular Formula | C7H5NO3 |
| Molecular Weight | 151.12 g/mol |
| Exact Mass | 151.026943022 g/mol |
| Topological Polar Surface Area (TPSA) | 66.70 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.78 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| p-Nitrosobenzoic acid |
| 619-68-1 |
| pNOBA |
| 4-Nitrosobenzoic acid # |
| Benzoic acid, 4-nitroso- |
| SCHEMBL92849 |
| DTXSID30210933 |
| CYTWMXYLKADNKE-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9690 | 96.90% |
| Caco-2 | + | 0.9274 | 92.74% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7341 | 73.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9608 | 96.08% |
| OATP1B3 inhibitior | + | 0.9518 | 95.18% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9469 | 94.69% |
| P-glycoprotein inhibitior | - | 0.9873 | 98.73% |
| P-glycoprotein substrate | - | 0.9930 | 99.30% |
| CYP3A4 substrate | - | 0.8303 | 83.03% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8815 | 88.15% |
| CYP3A4 inhibition | - | 0.9729 | 97.29% |
| CYP2C9 inhibition | - | 0.9577 | 95.77% |
| CYP2C19 inhibition | - | 0.9062 | 90.62% |
| CYP2D6 inhibition | - | 0.8953 | 89.53% |
| CYP1A2 inhibition | - | 0.6838 | 68.38% |
| CYP2C8 inhibition | - | 0.9208 | 92.08% |
| CYP inhibitory promiscuity | - | 0.9916 | 99.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5787 | 57.87% |
| Carcinogenicity (trinary) | Warning | 0.5308 | 53.08% |
| Eye corrosion | - | 0.6946 | 69.46% |
| Eye irritation | + | 1.0000 | 100.00% |
| Skin irritation | + | 0.7110 | 71.10% |
| Skin corrosion | - | 0.8304 | 83.04% |
| Ames mutagenesis | + | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9152 | 91.52% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.6773 | 67.73% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.5913 | 59.13% |
| Acute Oral Toxicity (c) | III | 0.7245 | 72.45% |
| Estrogen receptor binding | - | 0.8783 | 87.83% |
| Androgen receptor binding | - | 0.7368 | 73.68% |
| Thyroid receptor binding | - | 0.8452 | 84.52% |
| Glucocorticoid receptor binding | - | 0.9405 | 94.05% |
| Aromatase binding | - | 0.8111 | 81.11% |
| PPAR gamma | - | 0.7949 | 79.49% |
| Honey bee toxicity | - | 0.9737 | 97.37% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.9156 | 91.56% |
| Fish aquatic toxicity | + | 0.9122 | 91.22% |
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 |
|---|---|---|---|---|
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 95.79% | 87.67% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 91.88% | 81.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.13% | 89.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.12% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.61% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 81.90% | 90.71% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.10% | 83.57% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.03% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 150790 |
| LOTUS | LTS0180747 |
| wikiData | Q83085764 |