3-Heptanone, 5-hydroxy-7-phenyl-
| Internal ID | d61a6de8-1ed2-4b2f-a0d9-2711bd43396e |
| Taxonomy | Benzenoids > Benzene and substituted derivatives |
| IUPAC Name | 5-hydroxy-7-phenylheptan-3-one |
| SMILES (Canonical) | CCC(=O)CC(CCC1=CC=CC=C1)O |
| SMILES (Isomeric) | CCC(=O)CC(CCC1=CC=CC=C1)O |
| InChI | InChI=1S/C13H18O2/c1-2-12(14)10-13(15)9-8-11-6-4-3-5-7-11/h3-7,13,15H,2,8-10H2,1H3 |
| InChI Key | MDWSKRMCMKIOND-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H18O2 |
| Molecular Weight | 206.28 g/mol |
| Exact Mass | 206.130679813 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.35 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| 69790-19-8 |
| DTXSID40478466 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9771 | 97.71% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6324 | 63.24% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.9275 | 92.75% |
| OATP1B3 inhibitior | + | 0.9355 | 93.55% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7275 | 72.75% |
| P-glycoprotein inhibitior | - | 0.9616 | 96.16% |
| P-glycoprotein substrate | - | 0.6483 | 64.83% |
| CYP3A4 substrate | - | 0.6192 | 61.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6651 | 66.51% |
| CYP3A4 inhibition | - | 0.8938 | 89.38% |
| CYP2C9 inhibition | - | 0.8282 | 82.82% |
| CYP2C19 inhibition | - | 0.7666 | 76.66% |
| CYP2D6 inhibition | - | 0.8571 | 85.71% |
| CYP1A2 inhibition | + | 0.5062 | 50.62% |
| CYP2C8 inhibition | - | 0.8848 | 88.48% |
| CYP inhibitory promiscuity | - | 0.8471 | 84.71% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7511 | 75.11% |
| Carcinogenicity (trinary) | Non-required | 0.6980 | 69.80% |
| Eye corrosion | - | 0.7246 | 72.46% |
| Eye irritation | + | 0.6970 | 69.70% |
| Skin irritation | + | 0.7281 | 72.81% |
| Skin corrosion | - | 0.7535 | 75.35% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7087 | 70.87% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5806 | 58.06% |
| skin sensitisation | + | 0.5265 | 52.65% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.5284 | 52.84% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7632 | 76.32% |
| Acute Oral Toxicity (c) | IV | 0.5838 | 58.38% |
| Estrogen receptor binding | - | 0.7587 | 75.87% |
| Androgen receptor binding | - | 0.5548 | 55.48% |
| Thyroid receptor binding | - | 0.6883 | 68.83% |
| Glucocorticoid receptor binding | - | 0.6915 | 69.15% |
| Aromatase binding | - | 0.7258 | 72.58% |
| PPAR gamma | - | 0.6540 | 65.40% |
| Honey bee toxicity | - | 0.9352 | 93.52% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.8527 | 85.27% |
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 | 98.12% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.60% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.65% | 94.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.96% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.84% | 95.56% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 86.68% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.15% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.21% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.92% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.52% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.21% | 91.11% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.73% | 100.00% |
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| PubChem | 12142983 |
| LOTUS | LTS0236887 |
| wikiData | Q82311867 |