3-hydroxy-N-phenethyl-butyramide
| Internal ID | 46ad84cb-4278-49be-8eed-be7e7d7ba30e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | 3-hydroxy-N-(2-phenylethyl)butanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H17NO2/c1-10(14)9-12(15)13-8-7-11-5-3-2-4-6-11/h2-6,10,14H,7-9H2,1H3,(H,13,15) |
| InChI Key | ACZKNHYYIFXIHX-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H17NO2 |
| Molecular Weight | 207.27 g/mol |
| Exact Mass | 207.125928785 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.12 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| SCHEMBL5907625 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | + | 0.8996 | 89.96% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6966 | 69.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9383 | 93.83% |
| OATP1B3 inhibitior | + | 0.9487 | 94.87% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8631 | 86.31% |
| P-glycoprotein inhibitior | - | 0.9639 | 96.39% |
| P-glycoprotein substrate | + | 0.5842 | 58.42% |
| CYP3A4 substrate | - | 0.6009 | 60.09% |
| CYP2C9 substrate | + | 0.5733 | 57.33% |
| CYP2D6 substrate | - | 0.7761 | 77.61% |
| CYP3A4 inhibition | - | 0.9426 | 94.26% |
| CYP2C9 inhibition | - | 0.7407 | 74.07% |
| CYP2C19 inhibition | - | 0.7402 | 74.02% |
| CYP2D6 inhibition | - | 0.6829 | 68.29% |
| CYP1A2 inhibition | - | 0.6271 | 62.71% |
| CYP2C8 inhibition | - | 0.8732 | 87.32% |
| CYP inhibitory promiscuity | - | 0.8713 | 87.13% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.7014 | 70.14% |
| Eye corrosion | - | 0.9787 | 97.87% |
| Eye irritation | - | 0.7687 | 76.87% |
| Skin irritation | - | 0.8023 | 80.23% |
| Skin corrosion | - | 0.9608 | 96.08% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6452 | 64.52% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9211 | 92.11% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5392 | 53.92% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.5571 | 55.71% |
| Acute Oral Toxicity (c) | III | 0.5877 | 58.77% |
| Estrogen receptor binding | - | 0.9073 | 90.73% |
| Androgen receptor binding | - | 0.5626 | 56.26% |
| Thyroid receptor binding | - | 0.6829 | 68.29% |
| Glucocorticoid receptor binding | - | 0.7017 | 70.17% |
| Aromatase binding | - | 0.6321 | 63.21% |
| PPAR gamma | - | 0.7797 | 77.97% |
| Honey bee toxicity | - | 0.9587 | 95.87% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.8403 | 84.03% |
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 | 99.03% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.50% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.21% | 90.17% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 89.23% | 96.67% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.67% | 90.20% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.25% | 94.73% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.54% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.40% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.09% | 98.75% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 85.86% | 89.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.89% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.76% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.38% | 91.11% |
| CHEMBL5028 | O14672 | ADAM10 | 81.13% | 97.50% |
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 | 69602938 |
| LOTUS | LTS0068787 |
| wikiData | Q77375679 |