N-(5,8-dimethyl-1-oxo-6,7-dihydro-5H-pyrrolizin-3-yl)benzamide
| Internal ID | d44de072-79db-4faa-a8f6-031de5f60e03 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzamides |
| IUPAC Name | N-(5,8-dimethyl-1-oxo-6,7-dihydro-5H-pyrrolizin-3-yl)benzamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H18N2O2/c1-11-8-9-16(2)13(19)10-14(18(11)16)17-15(20)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,17,20) |
| InChI Key | PEXUBHPWKDESOU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H18N2O2 |
| Molecular Weight | 270.33 g/mol |
| Exact Mass | 270.136827821 g/mol |
| Topological Polar Surface Area (TPSA) | 49.40 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.08 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9892 | 98.92% |
| Caco-2 | + | 0.8883 | 88.83% |
| Blood Brain Barrier | + | 0.8629 | 86.29% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4052 | 40.52% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.9331 | 93.31% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7108 | 71.08% |
| BSEP inhibitior | + | 0.5788 | 57.88% |
| P-glycoprotein inhibitior | - | 0.8549 | 85.49% |
| P-glycoprotein substrate | - | 0.5639 | 56.39% |
| CYP3A4 substrate | + | 0.5868 | 58.68% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8775 | 87.75% |
| CYP3A4 inhibition | - | 0.8590 | 85.90% |
| CYP2C9 inhibition | - | 0.5800 | 58.00% |
| CYP2C19 inhibition | + | 0.5264 | 52.64% |
| CYP2D6 inhibition | - | 0.8537 | 85.37% |
| CYP1A2 inhibition | - | 0.5518 | 55.18% |
| CYP2C8 inhibition | - | 0.7920 | 79.20% |
| CYP inhibitory promiscuity | + | 0.6509 | 65.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5239 | 52.39% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.9960 | 99.60% |
| Skin irritation | - | 0.7562 | 75.62% |
| Skin corrosion | - | 0.8952 | 89.52% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7328 | 73.28% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5887 | 58.87% |
| skin sensitisation | - | 0.8409 | 84.09% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5497 | 54.97% |
| Acute Oral Toxicity (c) | III | 0.5582 | 55.82% |
| Estrogen receptor binding | + | 0.6607 | 66.07% |
| Androgen receptor binding | + | 0.7819 | 78.19% |
| Thyroid receptor binding | + | 0.5238 | 52.38% |
| Glucocorticoid receptor binding | - | 0.6534 | 65.34% |
| Aromatase binding | + | 0.6974 | 69.74% |
| PPAR gamma | - | 0.6480 | 64.80% |
| Honey bee toxicity | - | 0.9428 | 94.28% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8140 | 81.40% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.27% | 90.17% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 91.20% | 81.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.94% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.65% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.74% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.48% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 85.55% | 97.50% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 84.51% | 87.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.03% | 97.14% |
| CHEMBL1859 | O95180 | Voltage-gated T-type calcium channel alpha-1H subunit | 82.46% | 98.57% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.02% | 93.03% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.98% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.98% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.70% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.64% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162920729 |
| LOTUS | LTS0078325 |
| wikiData | Q104194553 |