5,6-Dioxocyclohexa-1,3-diene-1-carboxylic acid
| Internal ID | d155b0be-8a5a-4cd2-b2a9-9b5d2d7c2c63 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > O-benzoquinones |
| IUPAC Name | 5,6-dioxocyclohexa-1,3-diene-1-carboxylic acid |
| SMILES (Canonical) | C1=CC(=O)C(=O)C(=C1)C(=O)O |
| SMILES (Isomeric) | C1=CC(=O)C(=O)C(=C1)C(=O)O |
| InChI | InChI=1S/C7H4O4/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11) |
| InChI Key | DVHJEJFVJPGNQK-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C7H4O4 |
| Molecular Weight | 152.10 g/mol |
| Exact Mass | 152.01095860 g/mol |
| Topological Polar Surface Area (TPSA) | 71.40 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | -0.29 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 5,6-dioxocyclohexa-1,3-diene-1-carboxylic acid |
| DTXSID80603038 |
| RefChem:298750 |
| DTXCID70553795 |
| orthoquinone-3-carboxylic acid |
| SCHEMBL10608597 |
| DB-267489 |
| 1,3-Cyclohexadiene-1-carboxylic acid, 5,6-dioxo- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9694 | 96.94% |
| Caco-2 | + | 0.6348 | 63.48% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8434 | 84.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9691 | 96.91% |
| OATP1B3 inhibitior | + | 0.9686 | 96.86% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9716 | 97.16% |
| P-glycoprotein inhibitior | - | 0.9850 | 98.50% |
| P-glycoprotein substrate | - | 0.9900 | 99.00% |
| CYP3A4 substrate | - | 0.7413 | 74.13% |
| CYP2C9 substrate | - | 0.7660 | 76.60% |
| CYP2D6 substrate | - | 0.8991 | 89.91% |
| CYP3A4 inhibition | - | 0.9712 | 97.12% |
| CYP2C9 inhibition | - | 0.9458 | 94.58% |
| CYP2C19 inhibition | - | 0.9494 | 94.94% |
| CYP2D6 inhibition | - | 0.9302 | 93.02% |
| CYP1A2 inhibition | - | 0.9564 | 95.64% |
| CYP2C8 inhibition | - | 0.9880 | 98.80% |
| CYP inhibitory promiscuity | - | 0.9632 | 96.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6919 | 69.19% |
| Carcinogenicity (trinary) | Non-required | 0.6398 | 63.98% |
| Eye corrosion | - | 0.7525 | 75.25% |
| Eye irritation | + | 0.9972 | 99.72% |
| Skin irritation | + | 0.7793 | 77.93% |
| Skin corrosion | - | 0.9176 | 91.76% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9285 | 92.85% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | + | 0.6095 | 60.95% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5546 | 55.46% |
| Acute Oral Toxicity (c) | IV | 0.3656 | 36.56% |
| Estrogen receptor binding | - | 0.9223 | 92.23% |
| Androgen receptor binding | - | 0.8816 | 88.16% |
| Thyroid receptor binding | - | 0.7715 | 77.15% |
| Glucocorticoid receptor binding | - | 0.9397 | 93.97% |
| Aromatase binding | - | 0.8756 | 87.56% |
| PPAR gamma | - | 0.6355 | 63.55% |
| Honey bee toxicity | - | 0.9544 | 95.44% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9193 | 91.93% |
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 | 90.58% | 95.56% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 87.62% | 87.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.90% | 99.23% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.63% | 81.11% |
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