N-hydroxy-N-(14-methylpentadecyl)nitrous amide
| Internal ID | 48db7403-11e0-43b4-b5a7-3f6471f8abd6 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Organic nitroso compounds > Organic N-nitroso compounds |
| IUPAC Name | N-hydroxy-N-(14-methylpentadecyl)nitrous amide |
| SMILES (Canonical) | CC(C)CCCCCCCCCCCCCN(N=O)O |
| SMILES (Isomeric) | CC(C)CCCCCCCCCCCCCN(N=O)O |
| InChI | InChI=1S/C16H34N2O2/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-18(20)17-19/h16,20H,3-15H2,1-2H3 |
| InChI Key | AAJRRXAYOHOILL-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 | 7.20 |
| Atomic LogP (AlogP) | 5.70 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9466 | 94.66% |
| Caco-2 | + | 0.7208 | 72.08% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5703 | 57.03% |
| OATP2B1 inhibitior | - | 0.8518 | 85.18% |
| OATP1B1 inhibitior | + | 0.9659 | 96.59% |
| OATP1B3 inhibitior | + | 0.9377 | 93.77% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.5979 | 59.79% |
| P-glycoprotein inhibitior | - | 0.8908 | 89.08% |
| P-glycoprotein substrate | - | 0.8878 | 88.78% |
| CYP3A4 substrate | - | 0.5311 | 53.11% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.6947 | 69.47% |
| CYP3A4 inhibition | - | 0.9448 | 94.48% |
| CYP2C9 inhibition | - | 0.8161 | 81.61% |
| CYP2C19 inhibition | - | 0.7698 | 76.98% |
| CYP2D6 inhibition | - | 0.8765 | 87.65% |
| CYP1A2 inhibition | - | 0.8239 | 82.39% |
| CYP2C8 inhibition | - | 0.9924 | 99.24% |
| CYP inhibitory promiscuity | - | 0.9636 | 96.36% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Danger | 0.5861 | 58.61% |
| Eye corrosion | - | 0.9096 | 90.96% |
| Eye irritation | + | 0.5571 | 55.71% |
| Skin irritation | - | 0.6824 | 68.24% |
| Skin corrosion | - | 0.8518 | 85.18% |
| Ames mutagenesis | + | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4646 | 46.46% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5158 | 51.58% |
| skin sensitisation | - | 0.7356 | 73.56% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.6244 | 62.44% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5587 | 55.87% |
| Acute Oral Toxicity (c) | III | 0.7617 | 76.17% |
| Estrogen receptor binding | - | 0.5543 | 55.43% |
| Androgen receptor binding | - | 0.8132 | 81.32% |
| Thyroid receptor binding | + | 0.7098 | 70.98% |
| Glucocorticoid receptor binding | - | 0.4863 | 48.63% |
| Aromatase binding | - | 0.7155 | 71.55% |
| PPAR gamma | - | 0.5402 | 54.02% |
| Honey bee toxicity | - | 0.9250 | 92.50% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6238 | 62.38% |
| Fish aquatic toxicity | - | 0.4598 | 45.98% |
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 | 95.50% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.40% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.84% | 97.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.75% | 94.73% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.55% | 87.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.62% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.58% | 99.17% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.57% | 85.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.75% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 198810 |
| LOTUS | LTS0199341 |
| wikiData | Q83032644 |