2-Aminoethyl dihydrogen phosphite
| Internal ID | 1596cc42-b676-4a7f-8686-33ec4a6afa19 |
| Taxonomy | Organic oxygen compounds > Organic oxoanionic compounds > Organic phosphites |
| IUPAC Name | 2-aminoethyl dihydrogen phosphite |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C2H8NO3P/c3-1-2-6-7(4)5/h4-5H,1-3H2 |
| InChI Key | YLQVWSITNUYGNG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C2H8NO3P |
| Molecular Weight | 125.06 g/mol |
| Exact Mass | 125.02418011 g/mol |
| Topological Polar Surface Area (TPSA) | 75.70 Ų |
| XlogP | -1.90 |
| Atomic LogP (AlogP) | -0.83 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| AKOS006342179 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5976 | 59.76% |
| Caco-2 | + | 0.5858 | 58.58% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.5143 | 51.43% |
| OATP2B1 inhibitior | - | 0.8614 | 86.14% |
| OATP1B1 inhibitior | + | 0.9648 | 96.48% |
| OATP1B3 inhibitior | + | 0.9454 | 94.54% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9664 | 96.64% |
| P-glycoprotein inhibitior | - | 0.9786 | 97.86% |
| P-glycoprotein substrate | - | 0.9698 | 96.98% |
| CYP3A4 substrate | - | 0.7567 | 75.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4504 | 45.04% |
| CYP3A4 inhibition | - | 0.8332 | 83.32% |
| CYP2C9 inhibition | - | 0.9180 | 91.80% |
| CYP2C19 inhibition | - | 0.9053 | 90.53% |
| CYP2D6 inhibition | - | 0.9444 | 94.44% |
| CYP1A2 inhibition | - | 0.8126 | 81.26% |
| CYP2C8 inhibition | - | 0.8781 | 87.81% |
| CYP inhibitory promiscuity | - | 0.9524 | 95.24% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6814 | 68.14% |
| Carcinogenicity (trinary) | Non-required | 0.5509 | 55.09% |
| Eye corrosion | + | 0.9630 | 96.30% |
| Eye irritation | + | 0.7274 | 72.74% |
| Skin irritation | - | 0.6344 | 63.44% |
| Skin corrosion | + | 0.6588 | 65.88% |
| Ames mutagenesis | - | 0.6554 | 65.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5876 | 58.76% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5053 | 50.53% |
| skin sensitisation | - | 0.8819 | 88.19% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.4670 | 46.70% |
| Acute Oral Toxicity (c) | III | 0.6131 | 61.31% |
| Estrogen receptor binding | - | 0.9057 | 90.57% |
| Androgen receptor binding | - | 0.8903 | 89.03% |
| Thyroid receptor binding | - | 0.8380 | 83.80% |
| Glucocorticoid receptor binding | - | 0.8016 | 80.16% |
| Aromatase binding | - | 0.9049 | 90.49% |
| PPAR gamma | - | 0.8312 | 83.12% |
| Honey bee toxicity | - | 0.9305 | 93.05% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.9817 | 98.17% |
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 | 89.69% | 96.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.25% | 87.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.20% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.05% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 55282045 |
| LOTUS | LTS0182250 |
| wikiData | Q105350254 |