4'-Hydroxymethyl-1-phenyl-n-hexan-1-one
| Internal ID | c568cc09-27e7-4b09-ae50-464fdc7b0d68 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-[4-(hydroxymethyl)phenyl]hexan-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H18O2/c1-2-3-4-5-13(15)12-8-6-11(10-14)7-9-12/h6-9,14H,2-5,10H2,1H3 |
| InChI Key | GGGCQMJCBODCQF-UHFFFAOYSA-N |
| Popularity | 2 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 | 2.60 |
| Atomic LogP (AlogP) | 2.94 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9766 | 97.66% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5844 | 58.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8458 | 84.58% |
| OATP1B3 inhibitior | + | 0.9152 | 91.52% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8519 | 85.19% |
| P-glycoprotein inhibitior | - | 0.9588 | 95.88% |
| P-glycoprotein substrate | - | 0.7925 | 79.25% |
| CYP3A4 substrate | - | 0.6911 | 69.11% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7585 | 75.85% |
| CYP3A4 inhibition | - | 0.8196 | 81.96% |
| CYP2C9 inhibition | - | 0.8606 | 86.06% |
| CYP2C19 inhibition | - | 0.6716 | 67.16% |
| CYP2D6 inhibition | - | 0.8544 | 85.44% |
| CYP1A2 inhibition | + | 0.7192 | 71.92% |
| CYP2C8 inhibition | - | 0.6682 | 66.82% |
| CYP inhibitory promiscuity | - | 0.8049 | 80.49% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.6850 | 68.50% |
| Eye corrosion | - | 0.6244 | 62.44% |
| Eye irritation | + | 0.9769 | 97.69% |
| Skin irritation | + | 0.6532 | 65.32% |
| Skin corrosion | - | 0.9668 | 96.68% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7037 | 70.37% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6556 | 65.56% |
| skin sensitisation | + | 0.5310 | 53.10% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.6714 | 67.14% |
| Mitochondrial toxicity | - | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.6700 | 67.00% |
| Acute Oral Toxicity (c) | III | 0.8627 | 86.27% |
| Estrogen receptor binding | - | 0.5200 | 52.00% |
| Androgen receptor binding | - | 0.5732 | 57.32% |
| Thyroid receptor binding | - | 0.6133 | 61.33% |
| Glucocorticoid receptor binding | - | 0.8004 | 80.04% |
| Aromatase binding | - | 0.5567 | 55.67% |
| PPAR gamma | + | 0.7254 | 72.54% |
| Honey bee toxicity | - | 0.9902 | 99.02% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5444 | 54.44% |
| Fish aquatic toxicity | + | 0.7971 | 79.71% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.07% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.00% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.06% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.30% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.00% | 97.25% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.34% | 97.29% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.16% | 93.99% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.42% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.39% | 86.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.14% | 100.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.29% | 90.24% |
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 | 129844524 |
| LOTUS | LTS0161642 |
| wikiData | Q104167139 |