1-[(2S)-1-methylpiperidin-2-yl]propan-2-one
| Internal ID | 3ddfdc24-1cc3-4995-b572-0bef88ab62e0 |
| Taxonomy | Organoheterocyclic compounds > Piperidines |
| IUPAC Name | 1-[(2S)-1-methylpiperidin-2-yl]propan-2-one |
| SMILES (Canonical) | CC(=O)CC1CCCCN1C |
| SMILES (Isomeric) | CC(=O)C[C@@H]1CCCCN1C |
| InChI | InChI=1S/C9H17NO/c1-8(11)7-9-5-3-4-6-10(9)2/h9H,3-7H2,1-2H3/t9-/m0/s1 |
| InChI Key | TYHJMEIBGDDCPA-VIFPVBQESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H17NO |
| Molecular Weight | 155.24 g/mol |
| Exact Mass | 155.131014166 g/mol |
| Topological Polar Surface Area (TPSA) | 20.30 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.45 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| SCHEMBL21462061 |
![2D Structure of 1-[(2S)-1-methylpiperidin-2-yl]propan-2-one](https://plantaedb.com/storage/docs/compounds/2023/07/1-2s-1-methylpiperidin-2-ylpropan-2-one.jpg "2D Structure of 1-[(2S)-1-methylpiperidin-2-yl]propan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9463 | 94.63% |
| Caco-2 | + | 0.9216 | 92.16% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6428 | 64.28% |
| OATP2B1 inhibitior | - | 0.8357 | 83.57% |
| OATP1B1 inhibitior | + | 0.9593 | 95.93% |
| OATP1B3 inhibitior | + | 0.9469 | 94.69% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.9332 | 93.32% |
| P-glycoprotein inhibitior | - | 0.9804 | 98.04% |
| P-glycoprotein substrate | - | 0.7883 | 78.83% |
| CYP3A4 substrate | - | 0.5996 | 59.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.5193 | 51.93% |
| CYP3A4 inhibition | - | 0.9891 | 98.91% |
| CYP2C9 inhibition | - | 0.9341 | 93.41% |
| CYP2C19 inhibition | - | 0.8344 | 83.44% |
| CYP2D6 inhibition | - | 0.9207 | 92.07% |
| CYP1A2 inhibition | - | 0.6191 | 61.91% |
| CYP2C8 inhibition | - | 0.9957 | 99.57% |
| CYP inhibitory promiscuity | - | 0.9849 | 98.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7044 | 70.44% |
| Eye corrosion | - | 0.8743 | 87.43% |
| Eye irritation | + | 0.8588 | 85.88% |
| Skin irritation | + | 0.5465 | 54.65% |
| Skin corrosion | + | 0.6677 | 66.77% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6199 | 61.99% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5161 | 51.61% |
| skin sensitisation | - | 0.8405 | 84.05% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8027 | 80.27% |
| Acute Oral Toxicity (c) | III | 0.7993 | 79.93% |
| Estrogen receptor binding | - | 0.9391 | 93.91% |
| Androgen receptor binding | - | 0.8787 | 87.87% |
| Thyroid receptor binding | - | 0.8607 | 86.07% |
| Glucocorticoid receptor binding | - | 0.8732 | 87.32% |
| Aromatase binding | - | 0.7775 | 77.75% |
| PPAR gamma | - | 0.9235 | 92.35% |
| Honey bee toxicity | - | 0.9669 | 96.69% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | - | 0.8591 | 85.91% |
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 | 98.46% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.56% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.75% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.78% | 83.82% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.72% | 93.04% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.67% | 95.50% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.22% | 93.67% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.87% | 98.33% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.60% | 99.18% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.64% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 820378 |
| NPASS | NPC181823 |
| LOTUS | LTS0073065 |
| wikiData | Q105267328 |