3-ethylidene-1H-indol-2-one
| Internal ID | 42c2d36e-ce12-4c16-83aa-6f1f3b5ce098 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indolines |
| IUPAC Name | 3-ethylidene-1H-indol-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H9NO/c1-2-7-8-5-3-4-6-9(8)11-10(7)12/h2-6H,1H3,(H,11,12) |
| InChI Key | OXFIOEDMLFSOAN-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C10H9NO |
| Molecular Weight | 159.18 g/mol |
| Exact Mass | 159.068413911 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.04 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 2597-29-7 |
| 3-ethylidene-2-oxindole |
| DTXSID00698941 |
| OXFIOEDMLFSOAN-UHFFFAOYSA-N |
| 3-ethylidene-1,3-dihydro-indol-2-one |
| 3-Ethylidene-1,3-dihydro-2H-indol-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8933 | 89.33% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.9143 | 91.43% |
| Subcellular localzation | Mitochondria | 0.3795 | 37.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9059 | 90.59% |
| OATP1B3 inhibitior | + | 0.9574 | 95.74% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8259 | 82.59% |
| P-glycoprotein inhibitior | - | 0.9876 | 98.76% |
| P-glycoprotein substrate | - | 0.9444 | 94.44% |
| CYP3A4 substrate | - | 0.5927 | 59.27% |
| CYP2C9 substrate | - | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.8994 | 89.94% |
| CYP3A4 inhibition | - | 0.6657 | 66.57% |
| CYP2C9 inhibition | + | 0.7500 | 75.00% |
| CYP2C19 inhibition | + | 0.7298 | 72.98% |
| CYP2D6 inhibition | + | 0.6669 | 66.69% |
| CYP1A2 inhibition | + | 0.9081 | 90.81% |
| CYP2C8 inhibition | - | 0.9632 | 96.32% |
| CYP inhibitory promiscuity | + | 0.6971 | 69.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.5420 | 54.20% |
| Eye corrosion | - | 0.9165 | 91.65% |
| Eye irritation | + | 0.9929 | 99.29% |
| Skin irritation | - | 0.7470 | 74.70% |
| Skin corrosion | - | 0.9620 | 96.20% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7547 | 75.47% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.8375 | 83.75% |
| skin sensitisation | - | 0.7686 | 76.86% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.7790 | 77.90% |
| Acute Oral Toxicity (c) | III | 0.6446 | 64.46% |
| Estrogen receptor binding | - | 0.8348 | 83.48% |
| Androgen receptor binding | + | 0.5530 | 55.30% |
| Thyroid receptor binding | - | 0.5368 | 53.68% |
| Glucocorticoid receptor binding | - | 0.8400 | 84.00% |
| Aromatase binding | - | 0.6910 | 69.10% |
| PPAR gamma | - | 0.7882 | 78.82% |
| Honey bee toxicity | - | 0.9061 | 90.61% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.8087 | 80.87% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.61% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.06% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.37% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.11% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.67% | 82.69% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.60% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.17% | 94.08% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.54% | 93.03% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 86.66% | 95.72% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.86% | 92.97% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.67% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.31% | 86.33% |
| CHEMBL4237 | O75582 | Ribosomal protein S6 kinase alpha 5 | 82.20% | 91.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.50% | 94.73% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.79% | 92.88% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.61% | 94.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.54% | 96.09% |
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 | 53425662 |
| LOTUS | LTS0053095 |
| wikiData | Q82629539 |