(2R)-1-ethoxypropan-2-ol
| Internal ID | 70a89236-39b6-46fc-b610-ffaaa4c379a9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | (2R)-1-ethoxypropan-2-ol |
| SMILES (Canonical) | CCOCC(C)O |
| SMILES (Isomeric) | CCOC[C@@H](C)O |
| InChI | InChI=1S/C5H12O2/c1-3-7-4-5(2)6/h5-6H,3-4H2,1-2H3/t5-/m1/s1 |
| InChI Key | JOLQKTGDSGKSKJ-RXMQYKEDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C5H12O2 |
| Molecular Weight | 104.15 g/mol |
| Exact Mass | 104.083729621 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.40 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 609847-69-0 |
| R-1-ethoxy-2-propanol |
| 2-Propanol, 1-ethoxy-, (2R)- |
| Propylene glycol ethyl ether, (R)- |
| 54746X9253 |
| RefChem:869806 |
| 974-056-8 |
| UNII-54746X9253 |
| SCHEMBL6880828 |
| SCHEMBL11898041 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9790 | 97.90% |
| Caco-2 | + | 0.7206 | 72.06% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4752 | 47.52% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.9522 | 95.22% |
| OATP1B3 inhibitior | + | 0.9219 | 92.19% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9562 | 95.62% |
| P-glycoprotein inhibitior | - | 0.9869 | 98.69% |
| P-glycoprotein substrate | - | 0.9792 | 97.92% |
| CYP3A4 substrate | - | 0.7146 | 71.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7260 | 72.60% |
| CYP3A4 inhibition | - | 0.9441 | 94.41% |
| CYP2C9 inhibition | - | 0.9173 | 91.73% |
| CYP2C19 inhibition | - | 0.8497 | 84.97% |
| CYP2D6 inhibition | - | 0.9194 | 91.94% |
| CYP1A2 inhibition | - | 0.7991 | 79.91% |
| CYP2C8 inhibition | - | 0.9939 | 99.39% |
| CYP inhibitory promiscuity | - | 0.9338 | 93.38% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6400 | 64.00% |
| Carcinogenicity (trinary) | Non-required | 0.7466 | 74.66% |
| Eye corrosion | + | 0.7484 | 74.84% |
| Eye irritation | + | 0.9704 | 97.04% |
| Skin irritation | - | 0.6364 | 63.64% |
| Skin corrosion | - | 0.9640 | 96.40% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7393 | 73.93% |
| Micronuclear | - | 0.9526 | 95.26% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | + | 0.6943 | 69.43% |
| Respiratory toxicity | - | 0.8889 | 88.89% |
| Reproductive toxicity | - | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5507 | 55.07% |
| Acute Oral Toxicity (c) | III | 0.8475 | 84.75% |
| Estrogen receptor binding | - | 0.9001 | 90.01% |
| Androgen receptor binding | - | 0.8942 | 89.42% |
| Thyroid receptor binding | - | 0.8572 | 85.72% |
| Glucocorticoid receptor binding | - | 0.9132 | 91.32% |
| Aromatase binding | - | 0.8777 | 87.77% |
| PPAR gamma | - | 0.8975 | 89.75% |
| Honey bee toxicity | - | 0.9057 | 90.57% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.9400 | 94.00% |
| Fish aquatic toxicity | - | 0.8823 | 88.23% |
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 | 94.11% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.80% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.19% | 97.29% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.82% | 87.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.47% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.38% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.46% | 94.73% |
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