4-(Ethoxymethyl)-2-methyl-1H-indole
| Internal ID | 706f828c-fa98-4ac2-90c1-fc3a0753f98b |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | 4-(ethoxymethyl)-2-methyl-1H-indole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H15NO/c1-3-14-8-10-5-4-6-12-11(10)7-9(2)13-12/h4-7,13H,3,8H2,1-2H3 |
| InChI Key | JIGKHLBMYBOVCR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H15NO |
| Molecular Weight | 189.25 g/mol |
| Exact Mass | 189.115364102 g/mol |
| Topological Polar Surface Area (TPSA) | 25.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.01 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6943 | 69.43% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.7781 | 77.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9382 | 93.82% |
| OATP1B3 inhibitior | + | 0.9507 | 95.07% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6438 | 64.38% |
| P-glycoprotein inhibitior | - | 0.9816 | 98.16% |
| P-glycoprotein substrate | - | 0.8187 | 81.87% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.6928 | 69.28% |
| CYP3A4 inhibition | - | 0.7555 | 75.55% |
| CYP2C9 inhibition | - | 0.5077 | 50.77% |
| CYP2C19 inhibition | + | 0.6352 | 63.52% |
| CYP2D6 inhibition | - | 0.6164 | 61.64% |
| CYP1A2 inhibition | + | 0.9018 | 90.18% |
| CYP2C8 inhibition | + | 0.5220 | 52.20% |
| CYP inhibitory promiscuity | + | 0.6081 | 60.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5898 | 58.98% |
| Eye corrosion | - | 0.9776 | 97.76% |
| Eye irritation | + | 0.7971 | 79.71% |
| Skin irritation | - | 0.6798 | 67.98% |
| Skin corrosion | - | 0.9333 | 93.33% |
| Ames mutagenesis | - | 0.5578 | 55.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4018 | 40.18% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5927 | 59.27% |
| skin sensitisation | - | 0.7472 | 74.72% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6372 | 63.72% |
| Acute Oral Toxicity (c) | III | 0.6714 | 67.14% |
| Estrogen receptor binding | + | 0.6496 | 64.96% |
| Androgen receptor binding | - | 0.5243 | 52.43% |
| Thyroid receptor binding | - | 0.5698 | 56.98% |
| Glucocorticoid receptor binding | - | 0.6830 | 68.30% |
| Aromatase binding | - | 0.5694 | 56.94% |
| PPAR gamma | - | 0.6712 | 67.12% |
| Honey bee toxicity | - | 0.8498 | 84.98% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.6943 | 69.43% |
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 | 94.31% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.67% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.36% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.43% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 88.51% | 91.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.12% | 93.99% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.78% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.63% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.53% | 97.09% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 84.07% | 96.42% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.64% | 93.31% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.46% | 97.21% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.91% | 97.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.84% | 94.45% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 82.58% | 90.71% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 82.54% | 85.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.27% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.25% | 94.80% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.69% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.40% | 94.00% |
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 | 122222423 |
| LOTUS | LTS0236267 |
| wikiData | Q104169567 |