1-[2-Hydroxy-2-(4-hydroxyphenyl)ethyl]-1-methylurea
| Internal ID | 2b075d05-4024-49e5-86e2-36b1ba05da51 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | 1-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-1-methylurea |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H14N2O3/c1-12(10(11)15)6-9(14)7-2-4-8(13)5-3-7/h2-5,9,13-14H,6H2,1H3,(H2,11,15) |
| InChI Key | AZQATTFIIPTQIE-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H14N2O3 |
| Molecular Weight | 210.23 g/mol |
| Exact Mass | 210.10044231 g/mol |
| Topological Polar Surface Area (TPSA) | 86.80 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | 0.44 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 1-[2-Hydroxy-2-(4-hydroxyphenyl)ethyl]-1-methylurea](https://plantaedb.com/storage/docs/compounds/2023/11/1-2-hydroxy-2-4-hydroxyphenylethyl-1-methylurea.jpg "2D Structure of 1-[2-Hydroxy-2-(4-hydroxyphenyl)ethyl]-1-methylurea")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9831 | 98.31% |
| Caco-2 | + | 0.7828 | 78.28% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6151 | 61.51% |
| OATP2B1 inhibitior | - | 0.8584 | 85.84% |
| OATP1B1 inhibitior | + | 0.9112 | 91.12% |
| OATP1B3 inhibitior | + | 0.9456 | 94.56% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9511 | 95.11% |
| P-glycoprotein inhibitior | - | 0.9882 | 98.82% |
| P-glycoprotein substrate | - | 0.6926 | 69.26% |
| CYP3A4 substrate | - | 0.5967 | 59.67% |
| CYP2C9 substrate | - | 0.5914 | 59.14% |
| CYP2D6 substrate | - | 0.7078 | 70.78% |
| CYP3A4 inhibition | - | 0.8594 | 85.94% |
| CYP2C9 inhibition | - | 0.8788 | 87.88% |
| CYP2C19 inhibition | - | 0.7696 | 76.96% |
| CYP2D6 inhibition | - | 0.8678 | 86.78% |
| CYP1A2 inhibition | - | 0.8445 | 84.45% |
| CYP2C8 inhibition | - | 0.9498 | 94.98% |
| CYP inhibitory promiscuity | - | 0.9501 | 95.01% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.6070 | 60.70% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.9489 | 94.89% |
| Skin irritation | - | 0.7990 | 79.90% |
| Skin corrosion | - | 0.9473 | 94.73% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7279 | 72.79% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8667 | 86.67% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8148 | 81.48% |
| Acute Oral Toxicity (c) | III | 0.6253 | 62.53% |
| Estrogen receptor binding | - | 0.7795 | 77.95% |
| Androgen receptor binding | - | 0.6641 | 66.41% |
| Thyroid receptor binding | - | 0.7243 | 72.43% |
| Glucocorticoid receptor binding | - | 0.6907 | 69.07% |
| Aromatase binding | + | 0.5202 | 52.02% |
| PPAR gamma | - | 0.7390 | 73.90% |
| Honey bee toxicity | - | 0.9123 | 91.23% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.8548 | 85.48% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.31% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.14% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.56% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.43% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.76% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.00% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.77% | 85.14% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.85% | 93.10% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.13% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 56838847 |
| LOTUS | LTS0222411 |
| wikiData | Q104921863 |