2-(1H-indol-3-yl)ethanamine sulfate
| Internal ID | d9c3de46-930a-428e-915a-5b37f48a741f |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Tryptamines and derivatives |
| IUPAC Name | 2-(1H-indol-3-yl)ethanamine sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H12N2.H2O4S/c11-6-5-8-7-12-10-4-2-1-3-9(8)10;1-5(2,3)4/h1-4,7,12H,5-6,11H2;(H2,1,2,3,4)/p-2 |
| InChI Key | XYNMIXARELPXEJ-UHFFFAOYSA-L |
| Popularity | 0 references in papers |
| Molecular Formula | C10H12N2O4S-2 |
| Molecular Weight | 256.28 g/mol |
| Exact Mass | 256.05177804 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.33 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7883 | 78.83% |
| Caco-2 | + | 0.7927 | 79.27% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.4323 | 43.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9539 | 95.39% |
| OATP1B3 inhibitior | + | 0.9434 | 94.34% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8869 | 88.69% |
| P-glycoprotein inhibitior | - | 0.9922 | 99.22% |
| P-glycoprotein substrate | - | 0.9069 | 90.69% |
| CYP3A4 substrate | - | 0.5914 | 59.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3505 | 35.05% |
| CYP3A4 inhibition | - | 0.9505 | 95.05% |
| CYP2C9 inhibition | - | 0.8012 | 80.12% |
| CYP2C19 inhibition | - | 0.7832 | 78.32% |
| CYP2D6 inhibition | - | 0.8389 | 83.89% |
| CYP1A2 inhibition | - | 0.6679 | 66.79% |
| CYP2C8 inhibition | - | 0.8352 | 83.52% |
| CYP inhibitory promiscuity | - | 0.9357 | 93.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5576 | 55.76% |
| Carcinogenicity (trinary) | Non-required | 0.6583 | 65.83% |
| Eye corrosion | - | 0.9669 | 96.69% |
| Eye irritation | - | 0.9083 | 90.83% |
| Skin irritation | - | 0.7438 | 74.38% |
| Skin corrosion | - | 0.8866 | 88.66% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4039 | 40.39% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6573 | 65.73% |
| skin sensitisation | - | 0.8442 | 84.42% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8450 | 84.50% |
| Acute Oral Toxicity (c) | III | 0.5827 | 58.27% |
| Estrogen receptor binding | - | 0.7666 | 76.66% |
| Androgen receptor binding | - | 0.8933 | 89.33% |
| Thyroid receptor binding | - | 0.6680 | 66.80% |
| Glucocorticoid receptor binding | - | 0.7701 | 77.01% |
| Aromatase binding | - | 0.7671 | 76.71% |
| PPAR gamma | - | 0.5300 | 53.00% |
| Honey bee toxicity | - | 0.8868 | 88.68% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.4104 | 41.04% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.22% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.14% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.83% | 98.59% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 92.74% | 90.71% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 89.65% | 91.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.83% | 96.09% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 87.63% | 91.38% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.66% | 88.56% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 84.38% | 95.48% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.34% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.29% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.16% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.32% | 97.09% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.05% | 93.18% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.18% | 94.00% |
| CHEMBL1952 | P04818 | Thymidylate synthase | 80.09% | 93.53% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.00% | 96.25% |
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