N-propionyl-3-aminodihydro-2(3h)-thiophenone
| Internal ID | 2f02cf71-c07f-465d-8082-9be1b56590d0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | N-(2-oxothiolan-3-yl)propanamide |
| SMILES (Canonical) | CCC(=O)NC1CCSC1=O |
| SMILES (Isomeric) | CCC(=O)NC1CCSC1=O |
| InChI | InChI=1S/C7H11NO2S/c1-2-6(9)8-5-3-4-11-7(5)10/h5H,2-4H2,1H3,(H,8,9) |
| InChI Key | BAXRWZGFHHYVQE-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C7H11NO2S |
| Molecular Weight | 173.24 g/mol |
| Exact Mass | 173.05104977 g/mol |
| Topological Polar Surface Area (TPSA) | 71.50 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.54 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| N-propionyl-3-aminodihydro-2(3h)-thiophenone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9864 | 98.64% |
| Caco-2 | - | 0.6040 | 60.40% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6428 | 64.28% |
| OATP2B1 inhibitior | - | 0.8515 | 85.15% |
| OATP1B1 inhibitior | + | 0.9655 | 96.55% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.9552 | 95.52% |
| P-glycoprotein inhibitior | - | 0.9807 | 98.07% |
| P-glycoprotein substrate | - | 0.8840 | 88.40% |
| CYP3A4 substrate | - | 0.6170 | 61.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8478 | 84.78% |
| CYP3A4 inhibition | - | 0.9282 | 92.82% |
| CYP2C9 inhibition | - | 0.9110 | 91.10% |
| CYP2C19 inhibition | - | 0.7645 | 76.45% |
| CYP2D6 inhibition | - | 0.9539 | 95.39% |
| CYP1A2 inhibition | - | 0.7974 | 79.74% |
| CYP2C8 inhibition | - | 0.9728 | 97.28% |
| CYP inhibitory promiscuity | - | 0.7337 | 73.37% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6649 | 66.49% |
| Eye corrosion | - | 0.9445 | 94.45% |
| Eye irritation | + | 0.7139 | 71.39% |
| Skin irritation | - | 0.7645 | 76.45% |
| Skin corrosion | - | 0.9104 | 91.04% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5646 | 56.46% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8799 | 87.99% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6601 | 66.01% |
| Acute Oral Toxicity (c) | III | 0.6836 | 68.36% |
| Estrogen receptor binding | - | 0.8692 | 86.92% |
| Androgen receptor binding | - | 0.9097 | 90.97% |
| Thyroid receptor binding | - | 0.6909 | 69.09% |
| Glucocorticoid receptor binding | - | 0.9218 | 92.18% |
| Aromatase binding | - | 0.8424 | 84.24% |
| PPAR gamma | - | 0.8082 | 80.82% |
| Honey bee toxicity | - | 0.9871 | 98.71% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.6834 | 68.34% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.44% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.58% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.72% | 89.34% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.44% | 90.71% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 83.44% | 96.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.60% | 94.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.57% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.04% | 99.17% |
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 | 23522246 |
| LOTUS | LTS0085878 |
| wikiData | Q103816613 |