2,8-Dihydroxy-4-quinolinecarboxylic acid
| Internal ID | 7079d98a-714b-4457-8aec-b7503e0c716d |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinoline carboxylic acids |
| IUPAC Name | 8-hydroxy-2-oxo-1H-quinoline-4-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H7NO4/c12-7-3-1-2-5-6(10(14)15)4-8(13)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15) |
| InChI Key | DVEVPRIOUKVFAM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H7NO4 |
| Molecular Weight | 205.17 g/mol |
| Exact Mass | 205.03750770 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.93 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 30536-55-1 |
| 2,8-dihydroxy-4-quinolinecarboxylic acid |
| 8-HYDROXY-2-OXO-1H-QUINOLINE-4-CARBOXYLIC ACID |
| JL3EK47T4D |
| 1,2-Dihydro-8-hydroxy-2-oxo-4-quinolinecarboxylic acid |
| 8-Hydroxy-2-oxo-1,2-dihydroquinoline-4-carboxylic acid |
| 4-Quinolinecarboxylic acid, 1,2-dihydro-8-hydroxy-2-oxo- |
| 8-Oxidanyl-2-oxidanylidene-1H-quinoline-4-carboxylic acid |
| UNII-JL3EK47T4D |
| 2,8-Dihydroxycinchoninic acid |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9315 | 93.15% |
| Caco-2 | - | 0.7761 | 77.61% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6035 | 60.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9635 | 96.35% |
| OATP1B3 inhibitior | + | 0.9643 | 96.43% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9545 | 95.45% |
| P-glycoprotein inhibitior | - | 0.9781 | 97.81% |
| P-glycoprotein substrate | - | 0.9415 | 94.15% |
| CYP3A4 substrate | - | 0.6686 | 66.86% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | - | 0.9732 | 97.32% |
| CYP2C9 inhibition | - | 0.9268 | 92.68% |
| CYP2C19 inhibition | - | 0.9742 | 97.42% |
| CYP2D6 inhibition | - | 0.9355 | 93.55% |
| CYP1A2 inhibition | - | 0.6313 | 63.13% |
| CYP2C8 inhibition | - | 0.8526 | 85.26% |
| CYP inhibitory promiscuity | - | 0.9851 | 98.51% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9062 | 90.62% |
| Carcinogenicity (trinary) | Non-required | 0.6816 | 68.16% |
| Eye corrosion | - | 0.9962 | 99.62% |
| Eye irritation | + | 0.9400 | 94.00% |
| Skin irritation | - | 0.7785 | 77.85% |
| Skin corrosion | - | 0.9828 | 98.28% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8699 | 86.99% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.9168 | 91.68% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6470 | 64.70% |
| Acute Oral Toxicity (c) | III | 0.6317 | 63.17% |
| Estrogen receptor binding | - | 0.5555 | 55.55% |
| Androgen receptor binding | + | 0.7880 | 78.80% |
| Thyroid receptor binding | - | 0.6496 | 64.96% |
| Glucocorticoid receptor binding | + | 0.8706 | 87.06% |
| Aromatase binding | - | 0.4829 | 48.29% |
| PPAR gamma | + | 0.5860 | 58.60% |
| Honey bee toxicity | - | 0.9796 | 97.96% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.9600 | 96.00% |
| Fish aquatic toxicity | - | 0.4344 | 43.44% |
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 | 96.64% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.01% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.73% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.51% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.54% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.14% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.07% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.41% | 85.14% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 88.46% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.18% | 94.80% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.09% | 99.15% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.40% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.65% | 86.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.52% | 91.71% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 80.81% | 95.72% |
| PubChem | 13988328 |
| LOTUS | LTS0147618 |
| wikiData | Q82434556 |