1-(1-Methylpyrrolidin-2-ylidene)propan-2-one
| Internal ID | 050f06fd-0d09-4a31-8219-8198e654bd90 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > N-alkylpyrrolidines |
| IUPAC Name | 1-(1-methylpyrrolidin-2-ylidene)propan-2-one |
| SMILES (Canonical) | CC(=O)C=C1CCCN1C |
| SMILES (Isomeric) | CC(=O)C=C1CCCN1C |
| InChI | InChI=1S/C8H13NO/c1-7(10)6-8-4-3-5-9(8)2/h6H,3-5H2,1-2H3 |
| InChI Key | CXSJAGTXTKECJV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H13NO |
| Molecular Weight | 139.19 g/mol |
| Exact Mass | 139.099714038 g/mol |
| Topological Polar Surface Area (TPSA) | 20.30 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.18 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9581 | 95.81% |
| Caco-2 | + | 0.9747 | 97.47% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.4435 | 44.35% |
| OATP2B1 inhibitior | - | 0.8484 | 84.84% |
| OATP1B1 inhibitior | + | 0.9632 | 96.32% |
| OATP1B3 inhibitior | + | 0.9447 | 94.47% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.9304 | 93.04% |
| P-glycoprotein inhibitior | - | 0.9815 | 98.15% |
| P-glycoprotein substrate | - | 0.9437 | 94.37% |
| CYP3A4 substrate | - | 0.6418 | 64.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7489 | 74.89% |
| CYP3A4 inhibition | - | 0.9814 | 98.14% |
| CYP2C9 inhibition | - | 0.8969 | 89.69% |
| CYP2C19 inhibition | - | 0.7315 | 73.15% |
| CYP2D6 inhibition | - | 0.8755 | 87.55% |
| CYP1A2 inhibition | - | 0.6046 | 60.46% |
| CYP2C8 inhibition | - | 0.9947 | 99.47% |
| CYP inhibitory promiscuity | - | 0.9209 | 92.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5653 | 56.53% |
| Eye corrosion | - | 0.8478 | 84.78% |
| Eye irritation | + | 0.8363 | 83.63% |
| Skin irritation | - | 0.5590 | 55.90% |
| Skin corrosion | - | 0.6158 | 61.58% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6131 | 61.31% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.7803 | 78.03% |
| skin sensitisation | - | 0.8345 | 83.45% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6647 | 66.47% |
| Acute Oral Toxicity (c) | III | 0.6558 | 65.58% |
| Estrogen receptor binding | - | 0.9608 | 96.08% |
| Androgen receptor binding | - | 0.6143 | 61.43% |
| Thyroid receptor binding | - | 0.8773 | 87.73% |
| Glucocorticoid receptor binding | - | 0.8424 | 84.24% |
| Aromatase binding | - | 0.8555 | 85.55% |
| PPAR gamma | - | 0.8706 | 87.06% |
| Honey bee toxicity | - | 0.9633 | 96.33% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.5287 | 52.87% |
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 | 92.99% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.10% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.36% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.27% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85444263 |
| LOTUS | LTS0013857 |
| wikiData | Q104972078 |