1-Methyl-4-nitrosobenzene
| Internal ID | 9865c87e-32ea-44d1-9b85-a8745474bc92 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Toluenes |
| IUPAC Name | 1-methyl-4-nitrosobenzene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H7NO/c1-6-2-4-7(8-9)5-3-6/h2-5H,1H3 |
| InChI Key | NYJYFSGMYHSTNZ-UHFFFAOYSA-N |
| Popularity | 42 references in papers |
| Molecular Formula | C7H7NO |
| Molecular Weight | 121.14 g/mol |
| Exact Mass | 121.052763847 g/mol |
| Topological Polar Surface Area (TPSA) | 29.40 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.39 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 623-11-0 |
| 4-Nitrosotoluene |
| p-Methylnitrosobenzene |
| TOLUENE, p-NITROSO- |
| Benzene, 1-methyl-4-nitroso- |
| Para-nitrosotoluene |
| DTXSID00211356 |
| RefChem:100169 |
| DTXCID00133847 |
| p-Nitrosotoluene |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9878 | 98.78% |
| Caco-2 | + | 0.9336 | 93.36% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.4685 | 46.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9557 | 95.57% |
| OATP1B3 inhibitior | + | 0.9560 | 95.60% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8792 | 87.92% |
| P-glycoprotein inhibitior | - | 0.9860 | 98.60% |
| P-glycoprotein substrate | - | 0.9944 | 99.44% |
| CYP3A4 substrate | - | 0.7642 | 76.42% |
| CYP2C9 substrate | - | 0.7957 | 79.57% |
| CYP2D6 substrate | - | 0.7210 | 72.10% |
| CYP3A4 inhibition | - | 0.9561 | 95.61% |
| CYP2C9 inhibition | - | 0.9178 | 91.78% |
| CYP2C19 inhibition | - | 0.7357 | 73.57% |
| CYP2D6 inhibition | - | 0.8495 | 84.95% |
| CYP1A2 inhibition | + | 0.6827 | 68.27% |
| CYP2C8 inhibition | - | 0.9926 | 99.26% |
| CYP inhibitory promiscuity | - | 0.8116 | 81.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6091 | 60.91% |
| Carcinogenicity (trinary) | Warning | 0.5733 | 57.33% |
| Eye corrosion | + | 0.9184 | 91.84% |
| Eye irritation | + | 1.0000 | 100.00% |
| Skin irritation | + | 0.8013 | 80.13% |
| Skin corrosion | - | 0.6064 | 60.64% |
| Ames mutagenesis | + | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7819 | 78.19% |
| Micronuclear | + | 0.7532 | 75.32% |
| Hepatotoxicity | + | 0.9500 | 95.00% |
| skin sensitisation | + | 0.7499 | 74.99% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7124 | 71.24% |
| Acute Oral Toxicity (c) | III | 0.7727 | 77.27% |
| Estrogen receptor binding | - | 0.9028 | 90.28% |
| Androgen receptor binding | - | 0.7503 | 75.03% |
| Thyroid receptor binding | - | 0.8399 | 83.99% |
| Glucocorticoid receptor binding | - | 0.8923 | 89.23% |
| Aromatase binding | - | 0.8336 | 83.36% |
| PPAR gamma | - | 0.8632 | 86.32% |
| Honey bee toxicity | - | 0.9565 | 95.65% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.6512 | 65.12% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.96% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.25% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.94% | 98.95% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.43% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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