N-(2-methylpropyl)-7-thiophen-2-ylhepta-2,4,6-trienamide
| Internal ID | 6da6183a-ade1-4d71-983f-b4b79fd93de4 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines |
| IUPAC Name | N-(2-methylpropyl)-7-thiophen-2-ylhepta-2,4,6-trienamide |
| SMILES (Canonical) | CC(C)CNC(=O)C=CC=CC=CC1=CC=CS1 |
| SMILES (Isomeric) | CC(C)CNC(=O)C=CC=CC=CC1=CC=CS1 |
| InChI | InChI=1S/C15H19NOS/c1-13(2)12-16-15(17)10-6-4-3-5-8-14-9-7-11-18-14/h3-11,13H,12H2,1-2H3,(H,16,17) |
| InChI Key | HGIRIKHYYMPDAG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H19NOS |
| Molecular Weight | 261.40 g/mol |
| Exact Mass | 261.11873540 g/mol |
| Topological Polar Surface Area (TPSA) | 57.30 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.65 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.8774 | 87.74% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4041 | 40.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9199 | 91.99% |
| OATP1B3 inhibitior | + | 0.9470 | 94.70% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.6599 | 65.99% |
| P-glycoprotein inhibitior | - | 0.8836 | 88.36% |
| P-glycoprotein substrate | - | 0.8519 | 85.19% |
| CYP3A4 substrate | - | 0.5822 | 58.22% |
| CYP2C9 substrate | - | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8931 | 89.31% |
| CYP3A4 inhibition | - | 0.9341 | 93.41% |
| CYP2C9 inhibition | - | 0.6086 | 60.86% |
| CYP2C19 inhibition | + | 0.5340 | 53.40% |
| CYP2D6 inhibition | - | 0.9344 | 93.44% |
| CYP1A2 inhibition | - | 0.5485 | 54.85% |
| CYP2C8 inhibition | - | 0.9026 | 90.26% |
| CYP inhibitory promiscuity | + | 0.6022 | 60.22% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.4987 | 49.87% |
| Eye corrosion | - | 0.7173 | 71.73% |
| Eye irritation | - | 0.8686 | 86.86% |
| Skin irritation | - | 0.7028 | 70.28% |
| Skin corrosion | - | 0.8462 | 84.62% |
| Ames mutagenesis | - | 0.6837 | 68.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6430 | 64.30% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.6536 | 65.36% |
| skin sensitisation | - | 0.7294 | 72.94% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8302 | 83.02% |
| Acute Oral Toxicity (c) | III | 0.6323 | 63.23% |
| Estrogen receptor binding | - | 0.4833 | 48.33% |
| Androgen receptor binding | - | 0.6372 | 63.72% |
| Thyroid receptor binding | - | 0.5798 | 57.98% |
| Glucocorticoid receptor binding | - | 0.8624 | 86.24% |
| Aromatase binding | + | 0.6320 | 63.20% |
| PPAR gamma | - | 0.7371 | 73.71% |
| Honey bee toxicity | - | 0.9664 | 96.64% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.7603 | 76.03% |
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 | 98.30% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.05% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.52% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.84% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.52% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.29% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.24% | 90.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.77% | 100.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.51% | 90.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.45% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.28% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.39% | 91.11% |
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