2-(1,3-Oxazol-4-ylmethylidene)butane-1,3-diol
| Internal ID | a87c98b8-c84d-4aa3-903b-dba175163deb |
| Taxonomy | Organoheterocyclic compounds > Azoles > Oxazoles |
| IUPAC Name | 2-(1,3-oxazol-4-ylmethylidene)butane-1,3-diol |
| SMILES (Canonical) | CC(C(=CC1=COC=N1)CO)O |
| SMILES (Isomeric) | CC(C(=CC1=COC=N1)CO)O |
| InChI | InChI=1S/C8H11NO3/c1-6(11)7(3-10)2-8-4-12-5-9-8/h2,4-6,10-11H,3H2,1H3 |
| InChI Key | FOPIAQFUIMUKPU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H11NO3 |
| Molecular Weight | 169.18 g/mol |
| Exact Mass | 169.07389321 g/mol |
| Topological Polar Surface Area (TPSA) | 66.50 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.43 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9821 | 98.21% |
| Caco-2 | - | 0.6557 | 65.57% |
| Blood Brain Barrier | + | 0.5621 | 56.21% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4980 | 49.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9023 | 90.23% |
| OATP1B3 inhibitior | + | 0.9487 | 94.87% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8722 | 87.22% |
| P-glycoprotein inhibitior | - | 0.9783 | 97.83% |
| P-glycoprotein substrate | - | 0.9028 | 90.28% |
| CYP3A4 substrate | - | 0.6591 | 65.91% |
| CYP2C9 substrate | - | 0.7947 | 79.47% |
| CYP2D6 substrate | - | 0.8459 | 84.59% |
| CYP3A4 inhibition | - | 0.9453 | 94.53% |
| CYP2C9 inhibition | - | 0.6844 | 68.44% |
| CYP2C19 inhibition | - | 0.7222 | 72.22% |
| CYP2D6 inhibition | - | 0.9012 | 90.12% |
| CYP1A2 inhibition | - | 0.5978 | 59.78% |
| CYP2C8 inhibition | - | 0.9383 | 93.83% |
| CYP inhibitory promiscuity | - | 0.5630 | 56.30% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8628 | 86.28% |
| Carcinogenicity (trinary) | Non-required | 0.5802 | 58.02% |
| Eye corrosion | - | 0.9746 | 97.46% |
| Eye irritation | + | 0.5886 | 58.86% |
| Skin irritation | - | 0.6911 | 69.11% |
| Skin corrosion | - | 0.8857 | 88.57% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7805 | 78.05% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5716 | 57.16% |
| skin sensitisation | - | 0.8130 | 81.30% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7544 | 75.44% |
| Acute Oral Toxicity (c) | III | 0.6105 | 61.05% |
| Estrogen receptor binding | - | 0.9445 | 94.45% |
| Androgen receptor binding | - | 0.7673 | 76.73% |
| Thyroid receptor binding | - | 0.7473 | 74.73% |
| Glucocorticoid receptor binding | - | 0.5568 | 55.68% |
| Aromatase binding | - | 0.8133 | 81.33% |
| PPAR gamma | - | 0.8229 | 82.29% |
| Honey bee toxicity | - | 0.9695 | 96.95% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | - | 0.8472 | 84.72% |
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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.97% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.53% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.94% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.05% | 99.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.40% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.04% | 90.08% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.58% | 87.45% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.37% | 93.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.00% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 85119051 |
| LOTUS | LTS0259450 |
| wikiData | Q104166632 |