4-Acetyl-2(3H)-benzoxazolone
| Internal ID | 13712f34-1cb3-47ca-9779-d4f45861f844 |
| Taxonomy | Organoheterocyclic compounds > Benzoxazoles > Benzoxazolones |
| IUPAC Name | 4-acetyl-3H-1,3-benzoxazol-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H7NO3/c1-5(11)6-3-2-4-7-8(6)10-9(12)13-7/h2-4H,1H3,(H,10,12) |
| InChI Key | FZAQRVWPQCXSPC-UHFFFAOYSA-N |
| Popularity | 20 references in papers |
| Molecular Formula | C9H7NO3 |
| Molecular Weight | 177.16 g/mol |
| Exact Mass | 177.042593085 g/mol |
| Topological Polar Surface Area (TPSA) | 55.40 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.32 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 4-acetyl-2(3H)-Benzoxazolone |
| 4-acetyl-2,3-dihydro-1,3-benzoxazol-2-one |
| RefChem:1070206 |
| 4-acetylbenzo[d]oxazol-2(3H)-one |
| 4-ACETYL-2-BENZOXAZOLINONE |
| 4-acetyl-3H-1,3-benzoxazol-2-one |
| MFCD06252058 |
| 4-ACETYL-2-HYDROXYBENZOXAZOLE |
| 2(3H)-Benzoxazolone, 4-acetyl- |
| 4-acetylbenzoxazolin-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 | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5981 | 59.81% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6104 | 61.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9446 | 94.46% |
| OATP1B3 inhibitior | + | 0.9543 | 95.43% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8594 | 85.94% |
| P-glycoprotein inhibitior | - | 0.9743 | 97.43% |
| P-glycoprotein substrate | - | 0.9049 | 90.49% |
| CYP3A4 substrate | - | 0.6338 | 63.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8506 | 85.06% |
| CYP3A4 inhibition | - | 0.9433 | 94.33% |
| CYP2C9 inhibition | - | 0.9195 | 91.95% |
| CYP2C19 inhibition | - | 0.9073 | 90.73% |
| CYP2D6 inhibition | - | 0.9335 | 93.35% |
| CYP1A2 inhibition | + | 0.7930 | 79.30% |
| CYP2C8 inhibition | - | 0.8699 | 86.99% |
| CYP inhibitory promiscuity | - | 0.9332 | 93.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9343 | 93.43% |
| Carcinogenicity (trinary) | Non-required | 0.5506 | 55.06% |
| Eye corrosion | - | 0.9817 | 98.17% |
| Eye irritation | + | 0.8660 | 86.60% |
| Skin irritation | - | 0.7358 | 73.58% |
| Skin corrosion | - | 0.9592 | 95.92% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7225 | 72.25% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8218 | 82.18% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5716 | 57.16% |
| Acute Oral Toxicity (c) | III | 0.8518 | 85.18% |
| Estrogen receptor binding | - | 0.8636 | 86.36% |
| Androgen receptor binding | - | 0.6300 | 63.00% |
| Thyroid receptor binding | - | 0.8031 | 80.31% |
| Glucocorticoid receptor binding | - | 0.6905 | 69.05% |
| Aromatase binding | - | 0.5114 | 51.14% |
| PPAR gamma | - | 0.8400 | 84.00% |
| Honey bee toxicity | - | 0.9507 | 95.07% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | + | 0.7415 | 74.15% |
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 | 93.02% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.42% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.69% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.56% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.86% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.50% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.79% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.12% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.69% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.95% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.77% | 96.09% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.16% | 81.11% |
| PubChem | 9989779 |
| LOTUS | LTS0105519 |
| wikiData | Q72434829 |