1-Indanone
| Internal ID | 7b33906e-13f5-4ed5-b54a-d92d2d55413f |
| Taxonomy | Benzenoids > Indanes > Indanones |
| IUPAC Name | 2,3-dihydroinden-1-one |
| SMILES (Canonical) | C1CC(=O)C2=CC=CC=C21 |
| SMILES (Isomeric) | C1CC(=O)C2=CC=CC=C21 |
| InChI | InChI=1S/C9H8O/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4H,5-6H2 |
| InChI Key | QNXSIUBBGPHDDE-UHFFFAOYSA-N |
| Popularity | 938 references in papers |
| Molecular Formula | C9H8O |
| Molecular Weight | 132.16 g/mol |
| Exact Mass | 132.057514874 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.82 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 83-33-0 |
| Indan-1-one |
| 2,3-Dihydro-1H-inden-1-one |
| INDANONE |
| alpha-Indanone |
| alpha-Hydrindone |
| 2,3-dihydroinden-1-one |
| 1H-Inden-1-one, 2,3-dihydro- |
| 1-Indone |
| Hydrindone |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9556 | 95.56% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.5114 | 51.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9566 | 95.66% |
| OATP1B3 inhibitior | + | 0.9766 | 97.66% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8929 | 89.29% |
| P-glycoprotein inhibitior | - | 0.9899 | 98.99% |
| P-glycoprotein substrate | - | 0.9867 | 98.67% |
| CYP3A4 substrate | - | 0.6477 | 64.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7433 | 74.33% |
| CYP3A4 inhibition | - | 0.9421 | 94.21% |
| CYP2C9 inhibition | - | 0.7649 | 76.49% |
| CYP2C19 inhibition | - | 0.6784 | 67.84% |
| CYP2D6 inhibition | - | 0.8925 | 89.25% |
| CYP1A2 inhibition | + | 0.7858 | 78.58% |
| CYP2C8 inhibition | - | 0.9870 | 98.70% |
| CYP inhibitory promiscuity | - | 0.8517 | 85.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5506 | 55.06% |
| Eye corrosion | + | 0.6681 | 66.81% |
| Eye irritation | + | 0.9961 | 99.61% |
| Skin irritation | + | 0.7550 | 75.50% |
| Skin corrosion | - | 0.8676 | 86.76% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8171 | 81.71% |
| Micronuclear | - | 0.7982 | 79.82% |
| Hepatotoxicity | + | 0.7819 | 78.19% |
| skin sensitisation | + | 0.9119 | 91.19% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6629 | 66.29% |
| Acute Oral Toxicity (c) | III | 0.7878 | 78.78% |
| Estrogen receptor binding | - | 0.9585 | 95.85% |
| Androgen receptor binding | - | 0.8423 | 84.23% |
| Thyroid receptor binding | - | 0.8365 | 83.65% |
| Glucocorticoid receptor binding | - | 0.9083 | 90.83% |
| Aromatase binding | - | 0.8186 | 81.86% |
| PPAR gamma | - | 0.7130 | 71.30% |
| Honey bee toxicity | - | 0.9207 | 92.07% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.6359 | 63.59% |
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 | 95.69% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.25% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.87% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.51% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.10% | 82.69% |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 | 82.17% | 92.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.97% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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