YN 0165 JA
| Internal ID | 45079687-884f-432d-abbb-7ccf1f0a06cc |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Gamma amino acids and derivatives |
| IUPAC Name | 2-[(4-amino-4-oxobutyl)amino]-N-methoxy-2-oxoethanimine oxide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H13N3O4/c1-14-10(13)5-7(12)9-4-2-3-6(8)11/h5H,2-4H2,1H3,(H2,8,11)(H,9,12)/b10-5+ |
| InChI Key | YLQMBRMHBUNQCQ-BJMVGYQFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C7H13N3O4 |
| Molecular Weight | 203.20 g/mol |
| Exact Mass | 203.09060590 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | -1.49 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| YN-0165J-A |
| 102692-05-7 |
| RefChem:934444 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6333 | 63.33% |
| Caco-2 | + | 0.5328 | 53.28% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.5822 | 58.22% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.9287 | 92.87% |
| OATP1B3 inhibitior | + | 0.9377 | 93.77% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9244 | 92.44% |
| P-glycoprotein inhibitior | - | 0.9790 | 97.90% |
| P-glycoprotein substrate | - | 0.6141 | 61.41% |
| CYP3A4 substrate | - | 0.5238 | 52.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8622 | 86.22% |
| CYP3A4 inhibition | - | 0.7907 | 79.07% |
| CYP2C9 inhibition | - | 0.8018 | 80.18% |
| CYP2C19 inhibition | - | 0.7333 | 73.33% |
| CYP2D6 inhibition | - | 0.9049 | 90.49% |
| CYP1A2 inhibition | - | 0.8374 | 83.74% |
| CYP2C8 inhibition | - | 0.8994 | 89.94% |
| CYP inhibitory promiscuity | - | 0.9643 | 96.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Non-required | 0.5413 | 54.13% |
| Eye corrosion | - | 0.9727 | 97.27% |
| Eye irritation | - | 0.8516 | 85.16% |
| Skin irritation | - | 0.7539 | 75.39% |
| Skin corrosion | - | 0.9307 | 93.07% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7556 | 75.56% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5012 | 50.12% |
| skin sensitisation | - | 0.8406 | 84.06% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6483 | 64.83% |
| Acute Oral Toxicity (c) | III | 0.5533 | 55.33% |
| Estrogen receptor binding | - | 0.9065 | 90.65% |
| Androgen receptor binding | - | 0.8392 | 83.92% |
| Thyroid receptor binding | - | 0.5055 | 50.55% |
| Glucocorticoid receptor binding | - | 0.6986 | 69.86% |
| Aromatase binding | - | 0.7205 | 72.05% |
| PPAR gamma | - | 0.5213 | 52.13% |
| Honey bee toxicity | - | 0.8993 | 89.93% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | - | 0.9345 | 93.45% |
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 | 96.54% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.29% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.78% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.32% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.49% | 94.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.07% | 96.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.24% | 95.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.03% | 96.00% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 83.85% | 86.67% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.95% | 94.00% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 80.57% | 91.83% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.42% | 97.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6438939 |
| LOTUS | LTS0257270 |
| wikiData | Q105233773 |