2-[5-(2,3-dihydroxy-3-methylbutyl)-1H-indol-3-yl]acetonitrile
| Internal ID | d301e457-6d81-48cd-b447-508890104815 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 2-[5-(2,3-dihydroxy-3-methylbutyl)-1H-indol-3-yl]acetonitrile |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H18N2O2/c1-15(2,19)14(18)8-10-3-4-13-12(7-10)11(5-6-16)9-17-13/h3-4,7,9,14,17-19H,5,8H2,1-2H3 |
| InChI Key | NJQHAXLRQPTVLF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H18N2O2 |
| Molecular Weight | 258.32 g/mol |
| Exact Mass | 258.136827821 g/mol |
| Topological Polar Surface Area (TPSA) | 80.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.91 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-[5-(2,3-dihydroxy-3-methylbutyl)-1H-indol-3-yl]acetonitrile](https://plantaedb.com/storage/docs/compounds/2023/11/2-5-23-dihydroxy-3-methylbutyl-1h-indol-3-ylacetonitrile.jpg "2D Structure of 2-[5-(2,3-dihydroxy-3-methylbutyl)-1H-indol-3-yl]acetonitrile")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | - | 0.6187 | 61.87% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4830 | 48.30% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8995 | 89.95% |
| OATP1B3 inhibitior | + | 0.9499 | 94.99% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.5650 | 56.50% |
| P-glycoprotein inhibitior | - | 0.9272 | 92.72% |
| P-glycoprotein substrate | - | 0.5790 | 57.90% |
| CYP3A4 substrate | + | 0.5257 | 52.57% |
| CYP2C9 substrate | - | 0.7936 | 79.36% |
| CYP2D6 substrate | - | 0.6915 | 69.15% |
| CYP3A4 inhibition | - | 0.7324 | 73.24% |
| CYP2C9 inhibition | - | 0.7859 | 78.59% |
| CYP2C19 inhibition | - | 0.6179 | 61.79% |
| CYP2D6 inhibition | - | 0.8206 | 82.06% |
| CYP1A2 inhibition | - | 0.6688 | 66.88% |
| CYP2C8 inhibition | - | 0.7285 | 72.85% |
| CYP inhibitory promiscuity | - | 0.6470 | 64.70% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6470 | 64.70% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9631 | 96.31% |
| Skin irritation | - | 0.7313 | 73.13% |
| Skin corrosion | - | 0.9016 | 90.16% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7379 | 73.79% |
| Micronuclear | + | 0.5959 | 59.59% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.7685 | 76.85% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8508 | 85.08% |
| Acute Oral Toxicity (c) | III | 0.5368 | 53.68% |
| Estrogen receptor binding | + | 0.5800 | 58.00% |
| Androgen receptor binding | - | 0.6819 | 68.19% |
| Thyroid receptor binding | + | 0.5756 | 57.56% |
| Glucocorticoid receptor binding | + | 0.6895 | 68.95% |
| Aromatase binding | + | 0.5293 | 52.93% |
| PPAR gamma | + | 0.7992 | 79.92% |
| Honey bee toxicity | - | 0.7029 | 70.29% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.7180 | 71.80% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.21% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.04% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.09% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.58% | 98.75% |
| CHEMBL3837 | P07711 | Cathepsin L | 90.06% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.30% | 97.25% |
| CHEMBL2000 | P03952 | Plasma kallikrein | 85.93% | 93.92% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.47% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.20% | 91.71% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 84.00% | 92.68% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.81% | 93.65% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.11% | 92.62% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.00% | 97.79% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.71% | 91.49% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.64% | 97.23% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.20% | 89.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.03% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.65% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.37% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.74% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162816268 |
| LOTUS | LTS0250772 |
| wikiData | Q104172562 |