(1R,2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol
| Internal ID | 7ccef979-13f6-4a65-9524-b111ed21103f |
| Taxonomy | Organoheterocyclic compounds > Benzodioxoles |
| IUPAC Name | (1R,2R)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14O5/c1-6(12)10(13)7-3-8(14-2)11-9(4-7)15-5-16-11/h3-4,6,10,12-13H,5H2,1-2H3/t6-,10+/m1/s1 |
| InChI Key | SISNFIMJZCCPLD-LDWIPMOCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H14O5 |
| Molecular Weight | 226.23 g/mol |
| Exact Mass | 226.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 68.20 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.84 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9503 | 95.03% |
| Caco-2 | + | 0.5977 | 59.77% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6816 | 68.16% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9428 | 94.28% |
| OATP1B3 inhibitior | + | 0.9218 | 92.18% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9010 | 90.10% |
| P-glycoprotein inhibitior | - | 0.9560 | 95.60% |
| P-glycoprotein substrate | - | 0.8887 | 88.87% |
| CYP3A4 substrate | - | 0.6326 | 63.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6772 | 67.72% |
| CYP3A4 inhibition | + | 0.5083 | 50.83% |
| CYP2C9 inhibition | - | 0.5268 | 52.68% |
| CYP2C19 inhibition | + | 0.5342 | 53.42% |
| CYP2D6 inhibition | + | 0.5544 | 55.44% |
| CYP1A2 inhibition | + | 0.6456 | 64.56% |
| CYP2C8 inhibition | - | 0.9552 | 95.52% |
| CYP inhibitory promiscuity | - | 0.5128 | 51.28% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8848 | 88.48% |
| Carcinogenicity (trinary) | Non-required | 0.4410 | 44.10% |
| Eye corrosion | - | 0.9732 | 97.32% |
| Eye irritation | - | 0.6349 | 63.49% |
| Skin irritation | - | 0.7103 | 71.03% |
| Skin corrosion | - | 0.9449 | 94.49% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5821 | 58.21% |
| Micronuclear | + | 0.6281 | 62.81% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.6533 | 65.33% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6449 | 64.49% |
| Acute Oral Toxicity (c) | III | 0.6852 | 68.52% |
| Estrogen receptor binding | - | 0.8348 | 83.48% |
| Androgen receptor binding | - | 0.7265 | 72.65% |
| Thyroid receptor binding | - | 0.5451 | 54.51% |
| Glucocorticoid receptor binding | - | 0.7682 | 76.82% |
| Aromatase binding | - | 0.9017 | 90.17% |
| PPAR gamma | - | 0.5448 | 54.48% |
| Honey bee toxicity | - | 0.7678 | 76.78% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.6600 | 66.00% |
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 | 96.54% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.96% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.33% | 91.11% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.95% | 92.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.87% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.71% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.31% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.09% | 85.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.84% | 89.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.78% | 96.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.59% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.71% | 95.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.60% | 90.20% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 81.53% | 82.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.21% | 86.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.16% | 89.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.05% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.02% | 97.14% |
| PubChem | 102179926 |
| LOTUS | LTS0224862 |
| wikiData | Q105254001 |