2-Phenylethanamine sulfate
| Internal ID | 172f35d2-64af-4f30-b624-531abd094c42 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenethylamines |
| IUPAC Name | 2-phenylethanamine sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H11N.H2O4S/c9-7-6-8-4-2-1-3-5-8;1-5(2,3)4/h1-5H,6-7,9H2;(H2,1,2,3,4)/p-2 |
| InChI Key | CEGDZSHEIZACBG-UHFFFAOYSA-L |
| Popularity | 0 references in papers |
| Molecular Formula | C8H11NO4S-2 |
| Molecular Weight | 217.24 g/mol |
| Exact Mass | 217.04087901 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.15 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7067 | 70.67% |
| Caco-2 | + | 0.9459 | 94.59% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.8429 | 84.29% |
| Subcellular localzation | Lysosomes | 0.4564 | 45.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9665 | 96.65% |
| OATP1B3 inhibitior | + | 0.9453 | 94.53% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9089 | 90.89% |
| P-glycoprotein inhibitior | - | 0.9923 | 99.23% |
| P-glycoprotein substrate | - | 0.9350 | 93.50% |
| CYP3A4 substrate | - | 0.7757 | 77.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3612 | 36.12% |
| CYP3A4 inhibition | - | 0.9479 | 94.79% |
| CYP2C9 inhibition | - | 0.8313 | 83.13% |
| CYP2C19 inhibition | - | 0.8316 | 83.16% |
| CYP2D6 inhibition | - | 0.8442 | 84.42% |
| CYP1A2 inhibition | - | 0.7149 | 71.49% |
| CYP2C8 inhibition | - | 0.7846 | 78.46% |
| CYP inhibitory promiscuity | - | 0.9046 | 90.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.7057 | 70.57% |
| Carcinogenicity (trinary) | Non-required | 0.7076 | 70.76% |
| Eye corrosion | - | 0.7795 | 77.95% |
| Eye irritation | - | 0.6536 | 65.36% |
| Skin irritation | - | 0.6418 | 64.18% |
| Skin corrosion | - | 0.6988 | 69.88% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7212 | 72.12% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5755 | 57.55% |
| skin sensitisation | - | 0.8143 | 81.43% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.7781 | 77.81% |
| Acute Oral Toxicity (c) | III | 0.6232 | 62.32% |
| Estrogen receptor binding | - | 0.8525 | 85.25% |
| Androgen receptor binding | - | 0.8268 | 82.68% |
| Thyroid receptor binding | - | 0.8059 | 80.59% |
| Glucocorticoid receptor binding | - | 0.8473 | 84.73% |
| Aromatase binding | - | 0.8997 | 89.97% |
| PPAR gamma | - | 0.7965 | 79.65% |
| Honey bee toxicity | - | 0.8754 | 87.54% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.4463 | 44.63% |
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 | 95.61% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.41% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.33% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.60% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.96% | 94.73% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 83.85% | 96.25% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 83.54% | 93.81% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.51% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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