Pentanal, oxime
| Internal ID | c7be2aae-a395-4b0b-920f-76d075373433 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Oximes > Aldoximes |
| IUPAC Name | (NE)-N-pentylidenehydroxylamine |
| SMILES (Canonical) | CCCCC=NO |
| SMILES (Isomeric) | CCCC/C=N/O |
| InChI | InChI=1S/C5H11NO/c1-2-3-4-5-6-7/h5,7H,2-4H2,1H3/b6-5+ |
| InChI Key | YUKIAUPQUWVLBK-AATRIKPKSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C5H11NO |
| Molecular Weight | 101.15 g/mol |
| Exact Mass | 101.084063974 g/mol |
| Topological Polar Surface Area (TPSA) | 32.60 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.64 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| Pentanal, oxime |
| Valeraldoxim |
| Valeraldehyde, oxime |
| Valeric aldehyde oxime |
| (1E)-Pentanal oxime # |
| SCHEMBL105879 |
| SCHEMBL3156147 |
| YUKIAUPQUWVLBK-AATRIKPKSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9249 | 92.49% |
| Caco-2 | + | 0.9073 | 90.73% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4514 | 45.14% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.9216 | 92.16% |
| OATP1B3 inhibitior | + | 0.9374 | 93.74% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9299 | 92.99% |
| P-glycoprotein inhibitior | - | 0.9877 | 98.77% |
| P-glycoprotein substrate | - | 0.9575 | 95.75% |
| CYP3A4 substrate | - | 0.7289 | 72.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7902 | 79.02% |
| CYP3A4 inhibition | - | 0.9203 | 92.03% |
| CYP2C9 inhibition | - | 0.8294 | 82.94% |
| CYP2C19 inhibition | - | 0.7448 | 74.48% |
| CYP2D6 inhibition | - | 0.8004 | 80.04% |
| CYP1A2 inhibition | - | 0.6896 | 68.96% |
| CYP2C8 inhibition | - | 0.9539 | 95.39% |
| CYP inhibitory promiscuity | - | 0.7712 | 77.12% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | + | 0.5500 | 55.00% |
| Carcinogenicity (trinary) | Non-required | 0.5612 | 56.12% |
| Eye corrosion | + | 0.5210 | 52.10% |
| Eye irritation | + | 0.9605 | 96.05% |
| Skin irritation | - | 0.7614 | 76.14% |
| Skin corrosion | - | 0.8918 | 89.18% |
| Ames mutagenesis | - | 0.7708 | 77.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6337 | 63.37% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | + | 0.7227 | 72.27% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.9111 | 91.11% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6992 | 69.92% |
| Acute Oral Toxicity (c) | III | 0.6481 | 64.81% |
| Estrogen receptor binding | - | 0.9149 | 91.49% |
| Androgen receptor binding | - | 0.8819 | 88.19% |
| Thyroid receptor binding | - | 0.8553 | 85.53% |
| Glucocorticoid receptor binding | - | 0.8292 | 82.92% |
| Aromatase binding | - | 0.9135 | 91.35% |
| PPAR gamma | - | 0.8990 | 89.90% |
| Honey bee toxicity | - | 0.9917 | 99.17% |
| Biodegradation | + | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6268 | 62.68% |
| Fish aquatic toxicity | - | 0.6148 | 61.48% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 90.02% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.25% | 99.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.64% | 95.93% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.27% | 87.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.94% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 84.64% | 89.76% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.32% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.98% | 97.29% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.43% | 95.58% |
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