Isoperisone
| Internal ID | a1dac6fb-d3be-47c7-8c2d-a53d53ffee72 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 2-methyl-3-piperidin-1-yl-1-(4-propan-2-ylphenyl)propan-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H27NO/c1-14(2)16-7-9-17(10-8-16)18(20)15(3)13-19-11-5-4-6-12-19/h7-10,14-15H,4-6,11-13H2,1-3H3 |
| InChI Key | SSQIIGCIWQHQGZ-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H27NO |
| Molecular Weight | 273.40 g/mol |
| Exact Mass | 273.209264485 g/mol |
| Topological Polar Surface Area (TPSA) | 20.30 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.11 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| Isoperisone |
| 1-Propanone, 2-methyl-1-(4-(1-methylethyl)phenyl)-3-(1-piperidinyl)- |
| SCHEMBL10855287 |
| DTXSID10983431 |
| 4'-Isopropyl-2-methyl-3-piperidinopropiophenone hydrochloride |
| 2-Methyl-3-(piperidin-1-yl)-1-[4-(propan-2-yl)phenyl]propan-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9473 | 94.73% |
| Caco-2 | + | 0.9285 | 92.85% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.6750 | 67.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9525 | 95.25% |
| OATP1B3 inhibitior | + | 0.9484 | 94.84% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | + | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7929 | 79.29% |
| P-glycoprotein inhibitior | - | 0.8279 | 82.79% |
| P-glycoprotein substrate | - | 0.6823 | 68.23% |
| CYP3A4 substrate | - | 0.7337 | 73.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.5580 | 55.80% |
| CYP3A4 inhibition | - | 0.8923 | 89.23% |
| CYP2C9 inhibition | - | 0.8800 | 88.00% |
| CYP2C19 inhibition | - | 0.7333 | 73.33% |
| CYP2D6 inhibition | + | 0.5504 | 55.04% |
| CYP1A2 inhibition | - | 0.5529 | 55.29% |
| CYP2C8 inhibition | - | 0.9640 | 96.40% |
| CYP inhibitory promiscuity | - | 0.8992 | 89.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6577 | 65.77% |
| Eye corrosion | - | 0.9328 | 93.28% |
| Eye irritation | - | 0.9666 | 96.66% |
| Skin irritation | - | 0.5869 | 58.69% |
| Skin corrosion | + | 0.6355 | 63.55% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6903 | 69.03% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.7825 | 78.25% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8882 | 88.82% |
| Acute Oral Toxicity (c) | III | 0.8694 | 86.94% |
| Estrogen receptor binding | - | 0.8727 | 87.27% |
| Androgen receptor binding | - | 0.5417 | 54.17% |
| Thyroid receptor binding | - | 0.6335 | 63.35% |
| Glucocorticoid receptor binding | - | 0.7970 | 79.70% |
| Aromatase binding | + | 0.6562 | 65.62% |
| PPAR gamma | - | 0.7855 | 78.55% |
| Honey bee toxicity | - | 0.9822 | 98.22% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.4929 | 49.29% |
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 | 96.61% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.88% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.46% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.41% | 90.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.38% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.99% | 90.71% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.09% | 90.24% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.76% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.33% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.43% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.62% | 95.56% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.59% | 90.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.16% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.18% | 95.89% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.23% | 93.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 194198 |
| LOTUS | LTS0102328 |
| wikiData | Q82970355 |