3-Methyl-n-(2-phenylethyl)butanamide
| Internal ID | 47e1b997-20d1-4dc6-81f8-f504a2f428f9 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | 3-methyl-N-(2-phenylethyl)butanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H19NO/c1-11(2)10-13(15)14-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,14,15) |
| InChI Key | GIOFEZBLCNCEBN-UHFFFAOYSA-N |
| Popularity | 18 references in papers |
| Molecular Formula | C13H19NO |
| Molecular Weight | 205.30 g/mol |
| Exact Mass | 205.146664230 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.39 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| 53181-99-0 |
| Butanamide, 3-methyl-N-(2-phenylethyl)- |
| orb1990385 |
| SCHEMBL5185948 |
| SCHEMBL6045130 |
| CHEMBL5406693 |
| DTXSID30393558 |
| CHEBI:200201 |
| AKOS002951224 |
| 3-methyl-N-(2'-phenylethyl)-butyramide |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9494 | 94.94% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4602 | 46.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9284 | 92.84% |
| OATP1B3 inhibitior | + | 0.9497 | 94.97% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.7894 | 78.94% |
| P-glycoprotein inhibitior | - | 0.9303 | 93.03% |
| P-glycoprotein substrate | + | 0.5695 | 56.95% |
| CYP3A4 substrate | - | 0.6139 | 61.39% |
| CYP2C9 substrate | + | 0.6265 | 62.65% |
| CYP2D6 substrate | - | 0.8187 | 81.87% |
| CYP3A4 inhibition | - | 0.9396 | 93.96% |
| CYP2C9 inhibition | - | 0.5718 | 57.18% |
| CYP2C19 inhibition | + | 0.5225 | 52.25% |
| CYP2D6 inhibition | - | 0.8488 | 84.88% |
| CYP1A2 inhibition | - | 0.6545 | 65.45% |
| CYP2C8 inhibition | - | 0.9032 | 90.32% |
| CYP inhibitory promiscuity | - | 0.8069 | 80.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.7365 | 73.65% |
| Eye corrosion | - | 0.8904 | 89.04% |
| Eye irritation | - | 0.8535 | 85.35% |
| Skin irritation | - | 0.7611 | 76.11% |
| Skin corrosion | - | 0.8579 | 85.79% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4546 | 45.46% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8639 | 86.39% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5983 | 59.83% |
| Acute Oral Toxicity (c) | III | 0.6680 | 66.80% |
| Estrogen receptor binding | - | 0.9291 | 92.91% |
| Androgen receptor binding | - | 0.5518 | 55.18% |
| Thyroid receptor binding | - | 0.7205 | 72.05% |
| Glucocorticoid receptor binding | - | 0.7824 | 78.24% |
| Aromatase binding | - | 0.5609 | 56.09% |
| PPAR gamma | - | 0.9146 | 91.46% |
| Honey bee toxicity | - | 0.9663 | 96.63% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.4571 | 45.71% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.02% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.11% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.30% | 96.09% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 91.81% | 96.67% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 90.04% | 89.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.25% | 94.73% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.35% | 100.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.75% | 90.20% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.56% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.07% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.01% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.30% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.16% | 95.50% |
| 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 | 3551002 |
| LOTUS | LTS0053026 |
| wikiData | Q75069660 |