(2S)-5-acetamidopentyl 2-hydroxypropanoate
| Internal ID | a1fc88df-45e2-4aec-be98-e06a80df1e0e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | 5-acetamidopentyl (2S)-2-hydroxypropanoate |
| SMILES (Canonical) | CC(C(=O)OCCCCCNC(=O)C)O |
| SMILES (Isomeric) | C[C@@H](C(=O)OCCCCCNC(=O)C)O |
| InChI | InChI=1S/C10H19NO4/c1-8(12)10(14)15-7-5-3-4-6-11-9(2)13/h8,12H,3-7H2,1-2H3,(H,11,13)/t8-/m0/s1 |
| InChI Key | OWGSCFXHUSTPCK-QMMMGPOBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H19NO4 |
| Molecular Weight | 217.26 g/mol |
| Exact Mass | 217.13140809 g/mol |
| Topological Polar Surface Area (TPSA) | 75.60 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.22 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6834 | 68.34% |
| Caco-2 | - | 0.6282 | 62.82% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8578 | 85.78% |
| OATP2B1 inhibitior | - | 0.8488 | 84.88% |
| OATP1B1 inhibitior | + | 0.9532 | 95.32% |
| OATP1B3 inhibitior | + | 0.9430 | 94.30% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9395 | 93.95% |
| P-glycoprotein inhibitior | - | 0.9759 | 97.59% |
| P-glycoprotein substrate | - | 0.6691 | 66.91% |
| CYP3A4 substrate | - | 0.5458 | 54.58% |
| CYP2C9 substrate | - | 0.6017 | 60.17% |
| CYP2D6 substrate | - | 0.8351 | 83.51% |
| CYP3A4 inhibition | - | 0.8928 | 89.28% |
| CYP2C9 inhibition | - | 0.9043 | 90.43% |
| CYP2C19 inhibition | - | 0.9225 | 92.25% |
| CYP2D6 inhibition | - | 0.9188 | 91.88% |
| CYP1A2 inhibition | - | 0.8755 | 87.55% |
| CYP2C8 inhibition | - | 0.9823 | 98.23% |
| CYP inhibitory promiscuity | - | 0.8936 | 89.36% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.7108 | 71.08% |
| Eye corrosion | - | 0.9786 | 97.86% |
| Eye irritation | - | 0.7603 | 76.03% |
| Skin irritation | - | 0.8783 | 87.83% |
| Skin corrosion | - | 0.9833 | 98.33% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6373 | 63.73% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5352 | 53.52% |
| skin sensitisation | - | 0.9134 | 91.34% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.7406 | 74.06% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5565 | 55.65% |
| Acute Oral Toxicity (c) | IV | 0.5541 | 55.41% |
| Estrogen receptor binding | - | 0.7767 | 77.67% |
| Androgen receptor binding | - | 0.5365 | 53.65% |
| Thyroid receptor binding | - | 0.5649 | 56.49% |
| Glucocorticoid receptor binding | - | 0.6683 | 66.83% |
| Aromatase binding | - | 0.8712 | 87.12% |
| PPAR gamma | - | 0.8462 | 84.62% |
| Honey bee toxicity | - | 0.9482 | 94.82% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.7131 | 71.31% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.10% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.96% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.16% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.40% | 99.17% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 91.22% | 87.45% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.77% | 85.31% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.59% | 83.82% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 87.01% | 92.95% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.96% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.64% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.34% | 91.11% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 84.77% | 96.25% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.53% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.52% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.81% | 94.73% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.72% | 89.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.62% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.43% | 96.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.08% | 98.59% |
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 | 139583155 |
| LOTUS | LTS0000881 |
| wikiData | Q75055054 |