2-[4-(Hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]phenol
| Internal ID | 980ca158-477c-439b-ba72-dbf70a5936a0 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids |
| IUPAC Name | 2-[4-(hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]phenol |
| SMILES (Canonical) | C1C(N=C(O1)C2=CC=CC=C2O)CO |
| SMILES (Isomeric) | C1C(N=C(O1)C2=CC=CC=C2O)CO |
| InChI | InChI=1S/C10H11NO3/c12-5-7-6-14-10(11-7)8-3-1-2-4-9(8)13/h1-4,7,12-13H,5-6H2 |
| InChI Key | KSWPNAGSVMAXMO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H11NO3 |
| Molecular Weight | 193.20 g/mol |
| Exact Mass | 193.07389321 g/mol |
| Topological Polar Surface Area (TPSA) | 62.10 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.53 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2-[4-(Hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]phenol](https://plantaedb.com/storage/docs/compounds/2023/11/2-4-hydroxymethyl-45-dihydro-13-oxazol-2-ylphenol.jpg "2D Structure of 2-[4-(Hydroxymethyl)-4,5-dihydro-1,3-oxazol-2-yl]phenol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9919 | 99.19% |
| Caco-2 | + | 0.5540 | 55.40% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8341 | 83.41% |
| OATP2B1 inhibitior | - | 0.8610 | 86.10% |
| OATP1B1 inhibitior | + | 0.9270 | 92.70% |
| OATP1B3 inhibitior | + | 0.9452 | 94.52% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9057 | 90.57% |
| P-glycoprotein inhibitior | - | 0.9889 | 98.89% |
| P-glycoprotein substrate | - | 0.9085 | 90.85% |
| CYP3A4 substrate | - | 0.6242 | 62.42% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8290 | 82.90% |
| CYP3A4 inhibition | - | 0.9091 | 90.91% |
| CYP2C9 inhibition | - | 0.8078 | 80.78% |
| CYP2C19 inhibition | - | 0.7796 | 77.96% |
| CYP2D6 inhibition | - | 0.8887 | 88.87% |
| CYP1A2 inhibition | - | 0.5660 | 56.60% |
| CYP2C8 inhibition | - | 0.6385 | 63.85% |
| CYP inhibitory promiscuity | - | 0.7157 | 71.57% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6649 | 66.49% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | + | 0.8015 | 80.15% |
| Skin irritation | - | 0.7472 | 74.72% |
| Skin corrosion | - | 0.9201 | 92.01% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7139 | 71.39% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.6674 | 66.74% |
| skin sensitisation | - | 0.7188 | 71.88% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.4860 | 48.60% |
| Acute Oral Toxicity (c) | III | 0.6683 | 66.83% |
| Estrogen receptor binding | - | 0.7105 | 71.05% |
| Androgen receptor binding | - | 0.6329 | 63.29% |
| Thyroid receptor binding | - | 0.6889 | 68.89% |
| Glucocorticoid receptor binding | - | 0.7546 | 75.46% |
| Aromatase binding | - | 0.8557 | 85.57% |
| PPAR gamma | + | 0.7298 | 72.98% |
| Honey bee toxicity | - | 0.9578 | 95.78% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.8776 | 87.76% |
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 | 96.85% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.54% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.93% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.22% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.77% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 136065872 |
| LOTUS | LTS0129618 |
| wikiData | Q104170582 |