N-hexadecyl-N-hydroxynitrous amide
| Internal ID | f9cd400a-63e2-4d93-a4fe-1cee1f55ece7 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Organic nitroso compounds > Organic N-nitroso compounds |
| IUPAC Name | N-hexadecyl-N-hydroxynitrous amide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H34N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17-19/h20H,2-16H2,1H3 |
| InChI Key | REVOKLHTVIBNJI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H34N2O2 |
| Molecular Weight | 286.45 g/mol |
| Exact Mass | 286.262028332 g/mol |
| Topological Polar Surface Area (TPSA) | 52.90 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 5.84 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9502 | 95.02% |
| Caco-2 | + | 0.6930 | 69.30% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4638 | 46.38% |
| OATP2B1 inhibitior | - | 0.8529 | 85.29% |
| OATP1B1 inhibitior | + | 0.9286 | 92.86% |
| OATP1B3 inhibitior | + | 0.9345 | 93.45% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5473 | 54.73% |
| P-glycoprotein inhibitior | - | 0.9224 | 92.24% |
| P-glycoprotein substrate | - | 0.9300 | 93.00% |
| CYP3A4 substrate | - | 0.5888 | 58.88% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6901 | 69.01% |
| CYP3A4 inhibition | - | 0.9453 | 94.53% |
| CYP2C9 inhibition | - | 0.7903 | 79.03% |
| CYP2C19 inhibition | - | 0.7446 | 74.46% |
| CYP2D6 inhibition | - | 0.8386 | 83.86% |
| CYP1A2 inhibition | - | 0.7658 | 76.58% |
| CYP2C8 inhibition | - | 0.9733 | 97.33% |
| CYP inhibitory promiscuity | - | 0.9103 | 91.03% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.6062 | 60.62% |
| Carcinogenicity (trinary) | Danger | 0.6260 | 62.60% |
| Eye corrosion | - | 0.9072 | 90.72% |
| Eye irritation | + | 0.7552 | 75.52% |
| Skin irritation | - | 0.6640 | 66.40% |
| Skin corrosion | - | 0.8400 | 84.00% |
| Ames mutagenesis | + | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5132 | 51.32% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5840 | 58.40% |
| skin sensitisation | - | 0.7417 | 74.17% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.5794 | 57.94% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.7066 | 70.66% |
| Acute Oral Toxicity (c) | III | 0.7184 | 71.84% |
| Estrogen receptor binding | - | 0.5216 | 52.16% |
| Androgen receptor binding | - | 0.7608 | 76.08% |
| Thyroid receptor binding | + | 0.6008 | 60.08% |
| Glucocorticoid receptor binding | - | 0.6694 | 66.94% |
| Aromatase binding | - | 0.7206 | 72.06% |
| PPAR gamma | - | 0.6190 | 61.90% |
| Honey bee toxicity | - | 0.9741 | 97.41% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.8349 | 83.49% |
| Fish aquatic toxicity | - | 0.4704 | 47.04% |
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 | 94.59% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.47% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.62% | 97.29% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.17% | 89.63% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.10% | 92.86% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.09% | 99.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.91% | 85.94% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.34% | 92.08% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.94% | 96.95% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.63% | 87.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.85% | 94.73% |
| CHEMBL240 | Q12809 | HERG | 82.03% | 89.76% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.20% | 91.81% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 198811 |
| LOTUS | LTS0178864 |
| wikiData | Q83032645 |