4-Chloro-6,7-dimethoxy-2-benzoxazolinone
| Internal ID | 95b44702-a8da-4c08-9413-0922a33bc830 |
| Taxonomy | Organoheterocyclic compounds > Benzoxazoles |
| IUPAC Name | 4-chloro-6,7-dimethoxy-3H-1,3-benzoxazol-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H8ClNO4/c1-13-5-3-4(10)6-8(7(5)14-2)15-9(12)11-6/h3H,1-2H3,(H,11,12) |
| InChI Key | VTZLLYJSIAQXFJ-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C9H8ClNO4 |
| Molecular Weight | 229.62 g/mol |
| Exact Mass | 229.0141854 g/mol |
| Topological Polar Surface Area (TPSA) | 56.80 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.79 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 171261-64-6 |
| 2(3H)-Benzoxazolone, 4-chloro-6,7-dimethoxy- |
| BEG564CCV3 |
| SCHEMBL9054711 |
| DTXSID80737625 |
| CHEBI:172468 |
| 4-chloro-6,7-dimethoxy-benzoxazolin-2-one |
| 4-Chloro-6,7-dimethoxy-2(3H)-benzoxazolone |
| 4-Chloro-6,7-dimethoxy-1,3-benzoxazol-2(3H)-one |
| 4-Chloranyl-6,7-dimethoxy-3H-1,3-benzoxazol-2-one |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.6136 | 61.36% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.6023 | 60.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9490 | 94.90% |
| OATP1B3 inhibitior | + | 0.9458 | 94.58% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8277 | 82.77% |
| P-glycoprotein inhibitior | - | 0.9296 | 92.96% |
| P-glycoprotein substrate | - | 0.9620 | 96.20% |
| CYP3A4 substrate | - | 0.5153 | 51.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7756 | 77.56% |
| CYP3A4 inhibition | - | 0.6998 | 69.98% |
| CYP2C9 inhibition | - | 0.8419 | 84.19% |
| CYP2C19 inhibition | - | 0.6650 | 66.50% |
| CYP2D6 inhibition | - | 0.9196 | 91.96% |
| CYP1A2 inhibition | + | 0.8000 | 80.00% |
| CYP2C8 inhibition | - | 0.6313 | 63.13% |
| CYP inhibitory promiscuity | + | 0.6096 | 60.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7557 | 75.57% |
| Carcinogenicity (trinary) | Non-required | 0.4302 | 43.02% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | + | 0.7867 | 78.67% |
| Skin irritation | - | 0.8284 | 82.84% |
| Skin corrosion | - | 0.9510 | 95.10% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6223 | 62.23% |
| Micronuclear | + | 0.7359 | 73.59% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8596 | 85.96% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5137 | 51.37% |
| Acute Oral Toxicity (c) | III | 0.4445 | 44.45% |
| Estrogen receptor binding | - | 0.6559 | 65.59% |
| Androgen receptor binding | + | 0.5974 | 59.74% |
| Thyroid receptor binding | - | 0.6044 | 60.44% |
| Glucocorticoid receptor binding | + | 0.5901 | 59.01% |
| Aromatase binding | + | 0.7203 | 72.03% |
| PPAR gamma | - | 0.6076 | 60.76% |
| Honey bee toxicity | - | 0.9094 | 90.94% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6148 | 61.48% |
| Fish aquatic toxicity | + | 0.9329 | 93.29% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.72% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.30% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.98% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.77% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.57% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.96% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.74% | 89.34% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.74% | 96.77% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.93% | 90.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.68% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.87% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.82% | 95.50% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 81.70% | 96.86% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.52% | 92.98% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.50% | 97.14% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.54% | 92.29% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.01% | 98.75% |
| PubChem | 67761025 |
| LOTUS | LTS0184548 |
| wikiData | Q82682522 |