(2-Acetamido-1-hydroxyethyl)phosphonic acid
| Internal ID | 60ecf389-6cf8-430a-b673-e324a43bb966 |
| Taxonomy | Organic acids and derivatives > Organic phosphonic acids and derivatives > Organic phosphonic acids |
| IUPAC Name | [(1S)-2-acetamido-1-hydroxyethyl]phosphonic acid |
| SMILES (Canonical) | CC(=O)NCC(O)P(=O)(O)O |
| SMILES (Isomeric) | CC(=O)NC[C@@H](O)P(=O)(O)O |
| InChI | InChI=1S/C4H10NO5P/c1-3(6)5-2-4(7)11(8,9)10/h4,7H,2H2,1H3,(H,5,6)(H2,8,9,10)/t4-/m0/s1 |
| InChI Key | KYUPVSSKTOHMCL-BYPYZUCNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C4H10NO5P |
| Molecular Weight | 183.10 g/mol |
| Exact Mass | 183.02965942 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | -2.80 |
| Atomic LogP (AlogP) | -1.38 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9301 | 93.01% |
| Caco-2 | - | 0.9300 | 93.00% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.7468 | 74.68% |
| OATP2B1 inhibitior | - | 0.8526 | 85.26% |
| OATP1B1 inhibitior | + | 0.9643 | 96.43% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9724 | 97.24% |
| P-glycoprotein inhibitior | - | 0.9796 | 97.96% |
| P-glycoprotein substrate | - | 0.8302 | 83.02% |
| CYP3A4 substrate | - | 0.6458 | 64.58% |
| CYP2C9 substrate | - | 0.6020 | 60.20% |
| CYP2D6 substrate | - | 0.8601 | 86.01% |
| CYP3A4 inhibition | - | 0.9762 | 97.62% |
| CYP2C9 inhibition | - | 0.9064 | 90.64% |
| CYP2C19 inhibition | - | 0.9017 | 90.17% |
| CYP2D6 inhibition | - | 0.9368 | 93.68% |
| CYP1A2 inhibition | - | 0.8858 | 88.58% |
| CYP2C8 inhibition | - | 0.9957 | 99.57% |
| CYP inhibitory promiscuity | - | 0.9894 | 98.94% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.6622 | 66.22% |
| Eye corrosion | - | 0.8453 | 84.53% |
| Eye irritation | - | 0.7747 | 77.47% |
| Skin irritation | - | 0.7670 | 76.70% |
| Skin corrosion | - | 0.9174 | 91.74% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7961 | 79.61% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.7695 | 76.95% |
| skin sensitisation | - | 0.8786 | 87.86% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6724 | 67.24% |
| Acute Oral Toxicity (c) | III | 0.5708 | 57.08% |
| Estrogen receptor binding | - | 0.7606 | 76.06% |
| Androgen receptor binding | - | 0.9040 | 90.40% |
| Thyroid receptor binding | - | 0.7664 | 76.64% |
| Glucocorticoid receptor binding | - | 0.8784 | 87.84% |
| Aromatase binding | - | 0.8697 | 86.97% |
| PPAR gamma | - | 0.9171 | 91.71% |
| Honey bee toxicity | - | 0.7564 | 75.64% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | - | 0.8096 | 80.96% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.42% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.65% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.54% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.84% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.84% | 85.14% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.10% | 92.86% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.82% | 94.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.72% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 131042229 |
| LOTUS | LTS0263268 |
| wikiData | Q77502600 |