4-(3,4-dihydro-2H-pyrrol-5-ylhydrazinylidene)cyclohexa-2,5-dien-1-one
| Internal ID | b5cd0e49-b8f5-4121-8449-c134132fd24d |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Hydrazines and derivatives > Azines |
| IUPAC Name | 4-(3,4-dihydro-2H-pyrrol-5-ylhydrazinylidene)cyclohexa-2,5-dien-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H11N3O/c14-9-5-3-8(4-6-9)12-13-10-2-1-7-11-10/h3-6H,1-2,7H2,(H,11,13) |
| InChI Key | JAFXWNHVGIQVOF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H11N3O |
| Molecular Weight | 189.21 g/mol |
| Exact Mass | 189.090211983 g/mol |
| Topological Polar Surface Area (TPSA) | 53.80 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | 0.82 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9935 | 99.35% |
| Caco-2 | + | 0.6467 | 64.67% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.5489 | 54.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9673 | 96.73% |
| OATP1B3 inhibitior | + | 0.9434 | 94.34% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.8228 | 82.28% |
| P-glycoprotein inhibitior | - | 0.9903 | 99.03% |
| P-glycoprotein substrate | - | 0.9327 | 93.27% |
| CYP3A4 substrate | - | 0.5538 | 55.38% |
| CYP2C9 substrate | - | 0.5636 | 56.36% |
| CYP2D6 substrate | - | 0.8486 | 84.86% |
| CYP3A4 inhibition | - | 0.9764 | 97.64% |
| CYP2C9 inhibition | - | 0.8023 | 80.23% |
| CYP2C19 inhibition | - | 0.7559 | 75.59% |
| CYP2D6 inhibition | - | 0.8043 | 80.43% |
| CYP1A2 inhibition | + | 0.6076 | 60.76% |
| CYP2C8 inhibition | - | 0.9799 | 97.99% |
| CYP inhibitory promiscuity | - | 0.8632 | 86.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.4940 | 49.40% |
| Eye corrosion | - | 0.9492 | 94.92% |
| Eye irritation | + | 0.7025 | 70.25% |
| Skin irritation | - | 0.6464 | 64.64% |
| Skin corrosion | - | 0.8255 | 82.55% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5134 | 51.34% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6094 | 60.94% |
| skin sensitisation | - | 0.8308 | 83.08% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.5618 | 56.18% |
| Acute Oral Toxicity (c) | III | 0.6072 | 60.72% |
| Estrogen receptor binding | - | 0.5937 | 59.37% |
| Androgen receptor binding | - | 0.7159 | 71.59% |
| Thyroid receptor binding | - | 0.5778 | 57.78% |
| Glucocorticoid receptor binding | - | 0.8349 | 83.49% |
| Aromatase binding | + | 0.5330 | 53.30% |
| PPAR gamma | - | 0.5709 | 57.09% |
| Honey bee toxicity | - | 0.8556 | 85.56% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.8220 | 82.20% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.89% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.41% | 98.95% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 84.13% | 87.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.19% | 90.71% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.59% | 81.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.30% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 130956147 |
| LOTUS | LTS0046070 |
| wikiData | Q105123746 |