2-(1-Hydroxy-1-methylethyl)-3-(hydroxymethyl)oxirane-2-ethanol
| Internal ID | 7b6186b0-05d8-44fc-8891-71634338f3b0 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | 2-[2-(2-hydroxyethyl)-3-(hydroxymethyl)oxiran-2-yl]propan-2-ol |
| SMILES (Canonical) | CC(C)(C1(C(O1)CO)CCO)O |
| SMILES (Isomeric) | CC(C)(C1(C(O1)CO)CCO)O |
| InChI | InChI=1S/C8H16O4/c1-7(2,11)8(3-4-9)6(5-10)12-8/h6,9-11H,3-5H2,1-2H3 |
| InChI Key | IGPCRMICZJFRCK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H16O4 |
| Molecular Weight | 176.21 g/mol |
| Exact Mass | 176.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 73.20 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -0.73 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8303 | 83.03% |
| Caco-2 | - | 0.5833 | 58.33% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6671 | 66.71% |
| OATP2B1 inhibitior | - | 0.8446 | 84.46% |
| OATP1B1 inhibitior | + | 0.9111 | 91.11% |
| OATP1B3 inhibitior | + | 0.9417 | 94.17% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9389 | 93.89% |
| P-glycoprotein inhibitior | - | 0.9768 | 97.68% |
| P-glycoprotein substrate | - | 0.9277 | 92.77% |
| CYP3A4 substrate | - | 0.6077 | 60.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7804 | 78.04% |
| CYP3A4 inhibition | - | 0.8963 | 89.63% |
| CYP2C9 inhibition | - | 0.7690 | 76.90% |
| CYP2C19 inhibition | - | 0.8128 | 81.28% |
| CYP2D6 inhibition | - | 0.9282 | 92.82% |
| CYP1A2 inhibition | - | 0.8581 | 85.81% |
| CYP2C8 inhibition | - | 0.8462 | 84.62% |
| CYP inhibitory promiscuity | - | 0.9607 | 96.07% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6477 | 64.77% |
| Eye corrosion | - | 0.9625 | 96.25% |
| Eye irritation | - | 0.6014 | 60.14% |
| Skin irritation | - | 0.7355 | 73.55% |
| Skin corrosion | - | 0.9596 | 95.96% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6540 | 65.40% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5140 | 51.40% |
| skin sensitisation | - | 0.6635 | 66.35% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.7590 | 75.90% |
| Acute Oral Toxicity (c) | IV | 0.5187 | 51.87% |
| Estrogen receptor binding | - | 0.7720 | 77.20% |
| Androgen receptor binding | - | 0.7546 | 75.46% |
| Thyroid receptor binding | - | 0.8030 | 80.30% |
| Glucocorticoid receptor binding | - | 0.7828 | 78.28% |
| Aromatase binding | - | 0.8115 | 81.15% |
| PPAR gamma | - | 0.8248 | 82.48% |
| Honey bee toxicity | - | 0.9378 | 93.78% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.6664 | 66.64% |
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 |
|---|---|---|---|---|
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.72% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.72% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.38% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.17% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.07% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.60% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.48% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.57% | 97.79% |
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 | 21630878 |
| LOTUS | LTS0036340 |
| wikiData | Q105112752 |