Spiro[4.4]nonan-2-one
| Internal ID | c9eafd58-577a-45ed-a885-491cd89d1ef2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones |
| IUPAC Name | spiro[4.4]nonan-3-one |
| SMILES (Canonical) | C1CCC2(C1)CCC(=O)C2 |
| SMILES (Isomeric) | C1CCC2(C1)CCC(=O)C2 |
| InChI | InChI=1S/C9H14O/c10-8-3-6-9(7-8)4-1-2-5-9/h1-7H2 |
| InChI Key | APNPZXFYPYMTJD-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C9H14O |
| Molecular Weight | 138.21 g/mol |
| Exact Mass | 138.104465066 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.30 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 34177-18-9 |
| spiro[4.4]nonan-3-one |
| starbld0035755 |
| spiro[4.4]nonan-2-on |
| SCHEMBL14441602 |
| DTXSID30338449 |
| APNPZXFYPYMTJD-UHFFFAOYSA-N |
| EN300-197344 |
![2D Structure of Spiro[4.4]nonan-2-one](https://plantaedb.com/storage/docs/compounds/2023/07/spiro44nonan-2-one.jpg "2D Structure of Spiro[4.4]nonan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.7267 | 72.67% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5500 | 55.00% |
| OATP2B1 inhibitior | - | 0.8450 | 84.50% |
| OATP1B1 inhibitior | + | 0.9604 | 96.04% |
| OATP1B3 inhibitior | + | 0.9690 | 96.90% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8927 | 89.27% |
| P-glycoprotein inhibitior | - | 0.9824 | 98.24% |
| P-glycoprotein substrate | - | 0.9923 | 99.23% |
| CYP3A4 substrate | - | 0.6468 | 64.68% |
| CYP2C9 substrate | - | 0.8120 | 81.20% |
| CYP2D6 substrate | - | 0.7633 | 76.33% |
| CYP3A4 inhibition | - | 0.9440 | 94.40% |
| CYP2C9 inhibition | - | 0.8122 | 81.22% |
| CYP2C19 inhibition | - | 0.9321 | 93.21% |
| CYP2D6 inhibition | - | 0.9627 | 96.27% |
| CYP1A2 inhibition | - | 0.9046 | 90.46% |
| CYP2C8 inhibition | - | 0.9942 | 99.42% |
| CYP inhibitory promiscuity | - | 0.9780 | 97.80% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5926 | 59.26% |
| Eye corrosion | + | 0.8202 | 82.02% |
| Eye irritation | + | 0.9924 | 99.24% |
| Skin irritation | + | 0.6306 | 63.06% |
| Skin corrosion | - | 0.8468 | 84.68% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6280 | 62.80% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5397 | 53.97% |
| skin sensitisation | + | 0.5815 | 58.15% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.5653 | 56.53% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5820 | 58.20% |
| Acute Oral Toxicity (c) | III | 0.6860 | 68.60% |
| Estrogen receptor binding | - | 0.9724 | 97.24% |
| Androgen receptor binding | - | 0.7920 | 79.20% |
| Thyroid receptor binding | - | 0.9119 | 91.19% |
| Glucocorticoid receptor binding | - | 0.9331 | 93.31% |
| Aromatase binding | - | 0.8178 | 81.78% |
| PPAR gamma | - | 0.8612 | 86.12% |
| Honey bee toxicity | - | 0.8966 | 89.66% |
| Biodegradation | + | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.7573 | 75.73% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.05% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.56% | 91.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.41% | 93.04% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.40% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.53% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.20% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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