4-(2-Benzylidenehydrazinyl)benzaldehyde
| Internal ID | acdc3c6f-0794-4091-bc11-126ad96bc535 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenylhydrazines |
| IUPAC Name | 4-(2-benzylidenehydrazinyl)benzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H12N2O/c17-11-13-6-8-14(9-7-13)16-15-10-12-4-2-1-3-5-12/h1-11,16H |
| InChI Key | NATIOTXBZQOYMI-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H12N2O |
| Molecular Weight | 224.26 g/mol |
| Exact Mass | 224.094963011 g/mol |
| Topological Polar Surface Area (TPSA) | 41.50 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.95 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9683 | 96.83% |
| Caco-2 | + | 0.8628 | 86.28% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8050 | 80.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9258 | 92.58% |
| OATP1B3 inhibitior | + | 0.9490 | 94.90% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7059 | 70.59% |
| P-glycoprotein inhibitior | - | 0.9387 | 93.87% |
| P-glycoprotein substrate | - | 0.9513 | 95.13% |
| CYP3A4 substrate | - | 0.7320 | 73.20% |
| CYP2C9 substrate | - | 0.6120 | 61.20% |
| CYP2D6 substrate | - | 0.7940 | 79.40% |
| CYP3A4 inhibition | - | 0.6839 | 68.39% |
| CYP2C9 inhibition | + | 0.6077 | 60.77% |
| CYP2C19 inhibition | + | 0.5693 | 56.93% |
| CYP2D6 inhibition | - | 0.6204 | 62.04% |
| CYP1A2 inhibition | + | 0.8348 | 83.48% |
| CYP2C8 inhibition | - | 0.7821 | 78.21% |
| CYP inhibitory promiscuity | + | 0.8081 | 80.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Danger | 0.3501 | 35.01% |
| Eye corrosion | - | 0.7935 | 79.35% |
| Eye irritation | + | 0.8961 | 89.61% |
| Skin irritation | + | 0.7869 | 78.69% |
| Skin corrosion | - | 0.8093 | 80.93% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5983 | 59.83% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.7524 | 75.24% |
| skin sensitisation | - | 0.5410 | 54.10% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5662 | 56.62% |
| Acute Oral Toxicity (c) | III | 0.7985 | 79.85% |
| Estrogen receptor binding | + | 0.9502 | 95.02% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.5289 | 52.89% |
| Glucocorticoid receptor binding | + | 0.6324 | 63.24% |
| Aromatase binding | + | 0.9435 | 94.35% |
| PPAR gamma | + | 0.6232 | 62.32% |
| Honey bee toxicity | - | 0.9309 | 93.09% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9301 | 93.01% |
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 | 97.44% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.61% | 91.49% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.01% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.63% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.05% | 94.73% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 89.08% | 94.23% |
| CHEMBL240 | Q12809 | HERG | 88.80% | 89.76% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.71% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.56% | 96.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.73% | 94.08% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 83.48% | 93.81% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 82.17% | 87.67% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.10% | 81.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75231792 |
| LOTUS | LTS0030208 |
| wikiData | Q105176531 |