Propanedioic acid, (benzoylhydrazino)hydroxy-, dimethyl ester
| Internal ID | 6cadcad6-8787-4582-956e-735215605eeb |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | dimethyl 2-(2-benzoylhydrazinyl)-2-hydroxypropanedioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H14N2O6/c1-19-10(16)12(18,11(17)20-2)14-13-9(15)8-6-4-3-5-7-8/h3-7,14,18H,1-2H3,(H,13,15) |
| InChI Key | KNNORFYHOZANOR-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H14N2O6 |
| Molecular Weight | 282.25 g/mol |
| Exact Mass | 282.08518617 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | -1.04 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| Propanedioic acid, (benzoylhydrazino)hydroxy-, dimethyl ester |
| Dimethyl 2-(2-benzoylhydrazino)-2-hydroxymalonate # |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5814 | 58.14% |
| Caco-2 | + | 0.7173 | 71.73% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8679 | 86.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9479 | 94.79% |
| OATP1B3 inhibitior | + | 0.9460 | 94.60% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8768 | 87.68% |
| P-glycoprotein inhibitior | - | 0.8062 | 80.62% |
| P-glycoprotein substrate | - | 0.9560 | 95.60% |
| CYP3A4 substrate | - | 0.5904 | 59.04% |
| CYP2C9 substrate | - | 0.7859 | 78.59% |
| CYP2D6 substrate | - | 0.8710 | 87.10% |
| CYP3A4 inhibition | - | 0.9159 | 91.59% |
| CYP2C9 inhibition | - | 0.8353 | 83.53% |
| CYP2C19 inhibition | - | 0.9110 | 91.10% |
| CYP2D6 inhibition | - | 0.9320 | 93.20% |
| CYP1A2 inhibition | - | 0.8925 | 89.25% |
| CYP2C8 inhibition | + | 0.6762 | 67.62% |
| CYP inhibitory promiscuity | - | 0.9921 | 99.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6333 | 63.33% |
| Carcinogenicity (trinary) | Non-required | 0.6782 | 67.82% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.7094 | 70.94% |
| Skin irritation | - | 0.7381 | 73.81% |
| Skin corrosion | - | 0.9616 | 96.16% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8510 | 85.10% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5409 | 54.09% |
| skin sensitisation | - | 0.9041 | 90.41% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6988 | 69.88% |
| Acute Oral Toxicity (c) | III | 0.6752 | 67.52% |
| Estrogen receptor binding | + | 0.6753 | 67.53% |
| Androgen receptor binding | + | 0.5735 | 57.35% |
| Thyroid receptor binding | - | 0.5489 | 54.89% |
| Glucocorticoid receptor binding | - | 0.6048 | 60.48% |
| Aromatase binding | + | 0.5690 | 56.90% |
| PPAR gamma | - | 0.6182 | 61.82% |
| Honey bee toxicity | - | 0.9653 | 96.53% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.3972 | 39.72% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.82% | 95.56% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 89.01% | 87.67% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.00% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.61% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.87% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.77% | 99.17% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 85.27% | 94.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.34% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.22% | 90.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.84% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.56% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.51% | 94.08% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.10% | 81.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.60% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 548003 |
| LOTUS | LTS0191820 |
| wikiData | Q105143480 |