ethyl N-[2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxyethyl]carbamate
| Internal ID | 5e615518-26c2-453e-9b42-cdf21b1ba3dd |
| Taxonomy | Organic acids and derivatives > Organic phosphoric acids and derivatives > Phosphate esters > Phosphoethanolamines |
| IUPAC Name | ethyl N-[2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxyethyl]carbamate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H18NO8P/c1-2-15-8(12)9-3-4-16-18(13,14)17-6-7(11)5-10/h7,10-11H,2-6H2,1H3,(H,9,12)(H,13,14) |
| InChI Key | HFDKDPCCICZZPW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H18NO8P |
| Molecular Weight | 287.20 g/mol |
| Exact Mass | 287.07700353 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | -2.20 |
| Atomic LogP (AlogP) | -0.78 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of ethyl N-[2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxyethyl]carbamate](https://plantaedb.com/storage/docs/compounds/2023/11/ethyl-n-2-23-dihydroxypropoxyhydroxyphosphoryloxyethylcarbamate.jpg "2D Structure of ethyl N-[2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxyethyl]carbamate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7068 | 70.68% |
| Caco-2 | - | 0.7748 | 77.48% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7554 | 75.54% |
| OATP2B1 inhibitior | - | 0.8494 | 84.94% |
| OATP1B1 inhibitior | + | 0.9442 | 94.42% |
| OATP1B3 inhibitior | + | 0.9381 | 93.81% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8899 | 88.99% |
| P-glycoprotein inhibitior | - | 0.9295 | 92.95% |
| P-glycoprotein substrate | - | 0.7390 | 73.90% |
| CYP3A4 substrate | + | 0.5502 | 55.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8173 | 81.73% |
| CYP3A4 inhibition | - | 0.9257 | 92.57% |
| CYP2C9 inhibition | - | 0.8727 | 87.27% |
| CYP2C19 inhibition | - | 0.7868 | 78.68% |
| CYP2D6 inhibition | - | 0.9102 | 91.02% |
| CYP1A2 inhibition | - | 0.7773 | 77.73% |
| CYP2C8 inhibition | - | 0.9388 | 93.88% |
| CYP inhibitory promiscuity | - | 0.9615 | 96.15% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6638 | 66.38% |
| Carcinogenicity (trinary) | Non-required | 0.5686 | 56.86% |
| Eye corrosion | - | 0.9080 | 90.80% |
| Eye irritation | - | 0.9781 | 97.81% |
| Skin irritation | - | 0.8116 | 81.16% |
| Skin corrosion | - | 0.9075 | 90.75% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6177 | 61.77% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5034 | 50.34% |
| skin sensitisation | - | 0.8879 | 88.79% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5245 | 52.45% |
| Acute Oral Toxicity (c) | III | 0.5223 | 52.23% |
| Estrogen receptor binding | - | 0.5541 | 55.41% |
| Androgen receptor binding | - | 0.6825 | 68.25% |
| Thyroid receptor binding | + | 0.6247 | 62.47% |
| Glucocorticoid receptor binding | - | 0.6557 | 65.57% |
| Aromatase binding | - | 0.5785 | 57.85% |
| PPAR gamma | - | 0.6336 | 63.36% |
| Honey bee toxicity | - | 0.6215 | 62.15% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.6818 | 68.18% |
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 | 99.47% | 83.82% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.82% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.78% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.89% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.90% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.22% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.32% | 99.17% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.55% | 87.45% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 85.34% | 87.67% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.72% | 96.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.74% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.59% | 89.34% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.54% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.51% | 94.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.34% | 96.47% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.17% | 95.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.19% | 98.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.88% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163082500 |
| LOTUS | LTS0175715 |
| wikiData | Q104167790 |