1H-Indole-4,7-dione, 5-methyl-
| Internal ID | aad2e916-25ed-441a-8041-5aa933a459fa |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives |
| IUPAC Name | 5-methyl-1H-indole-4,7-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H7NO2/c1-5-4-7(11)8-6(9(5)12)2-3-10-8/h2-4,10H,1H3 |
| InChI Key | UILNEWWEPFBWPE-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C9H7NO2 |
| Molecular Weight | 161.16 g/mol |
| Exact Mass | 161.047678466 g/mol |
| Topological Polar Surface Area (TPSA) | 49.90 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.34 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 213040-66-5 |
| 1H-Indole-4,7-dione, 5-methyl- |
| DTXSID80440980 |
| AKOS006370987 |
| InChI=1/C9H7NO2/c1-5-4-7(11)8-6(9(5)12)2-3-10-8/h2-4,10H,1H |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5117 | 51.17% |
| Blood Brain Barrier | + | 0.7629 | 76.29% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6917 | 69.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9529 | 95.29% |
| OATP1B3 inhibitior | + | 0.9638 | 96.38% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8963 | 89.63% |
| P-glycoprotein inhibitior | - | 0.9782 | 97.82% |
| P-glycoprotein substrate | - | 0.9386 | 93.86% |
| CYP3A4 substrate | - | 0.6453 | 64.53% |
| CYP2C9 substrate | - | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8739 | 87.39% |
| CYP3A4 inhibition | - | 0.8808 | 88.08% |
| CYP2C9 inhibition | + | 0.7058 | 70.58% |
| CYP2C19 inhibition | + | 0.6844 | 68.44% |
| CYP2D6 inhibition | - | 0.7454 | 74.54% |
| CYP1A2 inhibition | + | 0.9382 | 93.82% |
| CYP2C8 inhibition | - | 0.9715 | 97.15% |
| CYP inhibitory promiscuity | + | 0.7561 | 75.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8443 | 84.43% |
| Carcinogenicity (trinary) | Non-required | 0.5906 | 59.06% |
| Eye corrosion | - | 0.9783 | 97.83% |
| Eye irritation | + | 0.9584 | 95.84% |
| Skin irritation | - | 0.7166 | 71.66% |
| Skin corrosion | - | 0.9359 | 93.59% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6309 | 63.09% |
| Micronuclear | + | 0.7759 | 77.59% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.7132 | 71.32% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.4549 | 45.49% |
| Acute Oral Toxicity (c) | III | 0.6499 | 64.99% |
| Estrogen receptor binding | - | 0.8611 | 86.11% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.7718 | 77.18% |
| Glucocorticoid receptor binding | - | 0.7166 | 71.66% |
| Aromatase binding | - | 0.7722 | 77.22% |
| PPAR gamma | - | 0.8938 | 89.38% |
| Honey bee toxicity | - | 0.9136 | 91.36% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.4080 | 40.80% |
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 | 96.43% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.67% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.60% | 94.75% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 86.35% | 96.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10511171 |
| LOTUS | LTS0192968 |
| wikiData | Q82257498 |