1-(2,6-Dimethylphenyl)-2-n-propyl-1,2-dihydropyridazine-3,6-dione
| Internal ID | 422c4407-acb1-4d72-8997-62472688db79 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Xylenes > m-Xylenes |
| IUPAC Name | 1-(2,6-dimethylphenyl)-2-propylpyridazine-3,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18N2O2/c1-4-10-16-13(18)8-9-14(19)17(16)15-11(2)6-5-7-12(15)3/h5-9H,4,10H2,1-3H3 |
| InChI Key | AENKZYZZDBGGBR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H18N2O2 |
| Molecular Weight | 258.32 g/mol |
| Exact Mass | 258.136827821 g/mol |
| Topological Polar Surface Area (TPSA) | 40.60 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.03 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9820 | 98.20% |
| Caco-2 | + | 0.9099 | 90.99% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.8857 | 88.57% |
| Subcellular localzation | Mitochondria | 0.8346 | 83.46% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9498 | 94.98% |
| OATP1B3 inhibitior | + | 0.9394 | 93.94% |
| MATE1 inhibitior | + | 0.5200 | 52.00% |
| OCT2 inhibitior | - | 0.6383 | 63.83% |
| BSEP inhibitior | - | 0.6401 | 64.01% |
| P-glycoprotein inhibitior | - | 0.8626 | 86.26% |
| P-glycoprotein substrate | - | 0.8931 | 89.31% |
| CYP3A4 substrate | - | 0.5747 | 57.47% |
| CYP2C9 substrate | - | 0.5662 | 56.62% |
| CYP2D6 substrate | - | 0.8762 | 87.62% |
| CYP3A4 inhibition | - | 0.7875 | 78.75% |
| CYP2C9 inhibition | + | 0.6789 | 67.89% |
| CYP2C19 inhibition | - | 0.5918 | 59.18% |
| CYP2D6 inhibition | - | 0.9164 | 91.64% |
| CYP1A2 inhibition | - | 0.5686 | 56.86% |
| CYP2C8 inhibition | - | 0.9416 | 94.16% |
| CYP inhibitory promiscuity | + | 0.6540 | 65.40% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.4652 | 46.52% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9544 | 95.44% |
| Skin irritation | - | 0.7916 | 79.16% |
| Skin corrosion | - | 0.9280 | 92.80% |
| Ames mutagenesis | - | 0.6137 | 61.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6473 | 64.73% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | - | 0.8479 | 84.79% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4838 | 48.38% |
| Acute Oral Toxicity (c) | III | 0.7724 | 77.24% |
| Estrogen receptor binding | - | 0.4788 | 47.88% |
| Androgen receptor binding | - | 0.7360 | 73.60% |
| Thyroid receptor binding | - | 0.6868 | 68.68% |
| Glucocorticoid receptor binding | + | 0.5863 | 58.63% |
| Aromatase binding | - | 0.6442 | 64.42% |
| PPAR gamma | - | 0.5074 | 50.74% |
| Honey bee toxicity | - | 0.9888 | 98.88% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8342 | 83.42% |
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 | 98.33% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.31% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.10% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 88.88% | 93.65% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.60% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.85% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.76% | 93.31% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.33% | 89.63% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 83.32% | 96.25% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 80.81% | 85.83% |
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 | 146682457 |
| LOTUS | LTS0030819 |
| wikiData | Q104910208 |