Hydroxy 2(hydroxymethyl) tetrahydrofuran
| Internal ID | 0316fda5-716e-4f0a-ad53-7f3d1e8dbb81 |
| Taxonomy | Organoheterocyclic compounds > Oxolanes |
| IUPAC Name | 2-(hydroxymethyl)oxolan-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C5H10O3/c6-4-5(7)2-1-3-8-5/h6-7H,1-4H2 |
| InChI Key | VZKIEJBXBMKQCK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C5H10O3 |
| Molecular Weight | 118.13 g/mol |
| Exact Mass | 118.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | -0.52 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| hydroxy 2(hydroxymethyl) tetrahydrofuran |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7060 | 70.60% |
| Caco-2 | + | 0.5965 | 59.65% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7699 | 76.99% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.9529 | 95.29% |
| OATP1B3 inhibitior | + | 0.9477 | 94.77% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9475 | 94.75% |
| P-glycoprotein inhibitior | - | 0.9881 | 98.81% |
| P-glycoprotein substrate | - | 0.9753 | 97.53% |
| CYP3A4 substrate | - | 0.6368 | 63.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7792 | 77.92% |
| CYP3A4 inhibition | - | 0.9798 | 97.98% |
| CYP2C9 inhibition | - | 0.8988 | 89.88% |
| CYP2C19 inhibition | - | 0.8213 | 82.13% |
| CYP2D6 inhibition | - | 0.9589 | 95.89% |
| CYP1A2 inhibition | - | 0.9262 | 92.62% |
| CYP2C8 inhibition | - | 0.9760 | 97.60% |
| CYP inhibitory promiscuity | - | 0.9737 | 97.37% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5990 | 59.90% |
| Eye corrosion | - | 0.8943 | 89.43% |
| Eye irritation | + | 0.9644 | 96.44% |
| Skin irritation | - | 0.7454 | 74.54% |
| Skin corrosion | - | 0.8506 | 85.06% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6342 | 63.42% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5177 | 51.77% |
| skin sensitisation | - | 0.9081 | 90.81% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5910 | 59.10% |
| Acute Oral Toxicity (c) | III | 0.6467 | 64.67% |
| Estrogen receptor binding | - | 0.9134 | 91.34% |
| Androgen receptor binding | - | 0.8927 | 89.27% |
| Thyroid receptor binding | - | 0.8701 | 87.01% |
| Glucocorticoid receptor binding | - | 0.8482 | 84.82% |
| Aromatase binding | - | 0.8463 | 84.63% |
| PPAR gamma | - | 0.9286 | 92.86% |
| Honey bee toxicity | - | 0.9560 | 95.60% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.8055 | 80.55% |
| Fish aquatic toxicity | - | 0.8977 | 89.77% |
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 | 94.39% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.07% | 96.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.32% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.21% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.39% | 98.03% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.26% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.05% | 83.82% |
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 | 19374422 |
| LOTUS | LTS0178590 |
| wikiData | Q104200026 |