Amethysamide
| Internal ID | aff793c9-fa84-479c-a13b-9d116ff2f00d |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > N-phenylureas |
| IUPAC Name | 2-(2-phenylethylcarbamoylamino)benzamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H17N3O2/c17-15(20)13-8-4-5-9-14(13)19-16(21)18-11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,17,20)(H2,18,19,21) |
| InChI Key | XIGZHPDLIFXQBM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H17N3O2 |
| Molecular Weight | 283.32 g/mol |
| Exact Mass | 283.132076794 g/mol |
| Topological Polar Surface Area (TPSA) | 84.20 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.15 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| 2-(2-phenylethylcarbamoylamino)benzamide |
| 2-(((2-phenylethyl)-C-hydroxycarbonimidoyl)amino)benzene-1-carboximidate |
| 2-{[(2-phenylethyl)-C-hydroxycarbonimidoyl]amino}benzene-1-carboximidate |
| RefChem:111906 |
| CHEBI:225495 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8481 | 84.81% |
| Caco-2 | - | 0.5750 | 57.50% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5466 | 54.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9603 | 96.03% |
| OATP1B3 inhibitior | + | 0.9417 | 94.17% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5402 | 54.02% |
| P-glycoprotein inhibitior | - | 0.9183 | 91.83% |
| P-glycoprotein substrate | + | 0.6618 | 66.18% |
| CYP3A4 substrate | - | 0.6537 | 65.37% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.8593 | 85.93% |
| CYP3A4 inhibition | - | 0.5426 | 54.26% |
| CYP2C9 inhibition | - | 0.5679 | 56.79% |
| CYP2C19 inhibition | + | 0.5496 | 54.96% |
| CYP2D6 inhibition | - | 0.8665 | 86.65% |
| CYP1A2 inhibition | + | 0.5627 | 56.27% |
| CYP2C8 inhibition | + | 0.7725 | 77.25% |
| CYP inhibitory promiscuity | + | 0.5356 | 53.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.7269 | 72.69% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9807 | 98.07% |
| Skin irritation | - | 0.8264 | 82.64% |
| Skin corrosion | - | 0.9627 | 96.27% |
| Ames mutagenesis | - | 0.5970 | 59.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7004 | 70.04% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9020 | 90.20% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5916 | 59.16% |
| Acute Oral Toxicity (c) | III | 0.6756 | 67.56% |
| Estrogen receptor binding | + | 0.8304 | 83.04% |
| Androgen receptor binding | + | 0.8325 | 83.25% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6466 | 64.66% |
| Aromatase binding | + | 0.6453 | 64.53% |
| PPAR gamma | - | 0.6485 | 64.85% |
| Honey bee toxicity | - | 0.9579 | 95.79% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.6470 | 64.70% |
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 |
|---|---|---|---|---|
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 95.80% | 95.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.85% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.36% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.58% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.03% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.50% | 95.50% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 86.81% | 87.67% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 86.27% | 93.81% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.21% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.27% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.60% | 99.17% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.36% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.21% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.71% | 93.00% |
| CHEMBL2185 | Q96GD4 | Serine/threonine-protein kinase Aurora-B | 83.67% | 96.80% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 83.20% | 96.67% |
| CHEMBL4179 | P45984 | c-Jun N-terminal kinase 2 | 81.87% | 90.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.07% | 90.20% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.02% | 89.34% |
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 | 108888093 |
| LOTUS | LTS0086256 |
| wikiData | Q104201012 |