CID 5232324
| Internal ID | 1ecc5eeb-598e-4f4a-8248-0bd25c1cdafa |
| Taxonomy | Organic acids and derivatives > Organic phosphoric acids and derivatives > Phosphate esters > Phosphoethanolamines |
| IUPAC Name | 2-azaniumylethyl hydrogen phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6) |
| InChI Key | SUHOOTKUPISOBE-UHFFFAOYSA-N |
| Popularity | 18 references in papers |
| Molecular Formula | C2H8NO4P |
| Molecular Weight | 141.06 g/mol |
| Exact Mass | 141.01909473 g/mol |
| Topological Polar Surface Area (TPSA) | 97.20 Ų |
| XlogP | -4.90 |
| Atomic LogP (AlogP) | -2.29 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9018 | 90.18% |
| Caco-2 | - | 0.6409 | 64.09% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.4799 | 47.99% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.9641 | 96.41% |
| OATP1B3 inhibitior | + | 0.9440 | 94.40% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9715 | 97.15% |
| P-glycoprotein inhibitior | - | 0.9723 | 97.23% |
| P-glycoprotein substrate | - | 0.9770 | 97.70% |
| CYP3A4 substrate | - | 0.6322 | 63.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7939 | 79.39% |
| CYP3A4 inhibition | - | 0.8917 | 89.17% |
| CYP2C9 inhibition | - | 0.9057 | 90.57% |
| CYP2C19 inhibition | - | 0.8951 | 89.51% |
| CYP2D6 inhibition | - | 0.9392 | 93.92% |
| CYP1A2 inhibition | - | 0.8185 | 81.85% |
| CYP2C8 inhibition | - | 0.9685 | 96.85% |
| CYP inhibitory promiscuity | - | 0.9353 | 93.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6453 | 64.53% |
| Carcinogenicity (trinary) | Non-required | 0.5912 | 59.12% |
| Eye corrosion | + | 0.9168 | 91.68% |
| Eye irritation | - | 0.6125 | 61.25% |
| Skin irritation | - | 0.6927 | 69.27% |
| Skin corrosion | - | 0.5772 | 57.72% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6268 | 62.68% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.9154 | 91.54% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.8238 | 82.38% |
| Acute Oral Toxicity (c) | III | 0.6738 | 67.38% |
| Estrogen receptor binding | - | 0.9072 | 90.72% |
| Androgen receptor binding | - | 0.7873 | 78.73% |
| Thyroid receptor binding | - | 0.8417 | 84.17% |
| Glucocorticoid receptor binding | - | 0.8938 | 89.38% |
| Aromatase binding | - | 0.9086 | 90.86% |
| PPAR gamma | - | 0.7909 | 79.09% |
| Honey bee toxicity | + | 0.5415 | 54.15% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.9631 | 96.31% |
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 |
|---|---|---|---|---|
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 86.69% | 94.01% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.91% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.63% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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