n-Benzoyl-l-leucine methyl ester
| Internal ID | 8c8c091d-39ef-4a0e-a954-9b77d8381901 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Leucine and derivatives |
| IUPAC Name | methyl (2S)-2-benzamido-4-methylpentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H19NO3/c1-10(2)9-12(14(17)18-3)15-13(16)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,15,16)/t12-/m0/s1 |
| InChI Key | BWMCGUZUOFOKJF-LBPRGKRZSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C14H19NO3 |
| Molecular Weight | 249.30 g/mol |
| Exact Mass | 249.13649347 g/mol |
| Topological Polar Surface Area (TPSA) | 55.40 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.00 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| Methyl benzoyl-L-leucinate |
| Benzoylleucine Methyl Ester |
| N-benzoyl leucine methyl ester |
| SCHEMBL6241209 |
| BWMCGUZUOFOKJF-LBPRGKRZSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | + | 0.9077 | 90.77% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6628 | 66.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9384 | 93.84% |
| OATP1B3 inhibitior | + | 0.9442 | 94.42% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8765 | 87.65% |
| P-glycoprotein inhibitior | - | 0.9291 | 92.91% |
| P-glycoprotein substrate | - | 0.7023 | 70.23% |
| CYP3A4 substrate | - | 0.5494 | 54.94% |
| CYP2C9 substrate | - | 0.7739 | 77.39% |
| CYP2D6 substrate | - | 0.8563 | 85.63% |
| CYP3A4 inhibition | - | 0.9589 | 95.89% |
| CYP2C9 inhibition | - | 0.7102 | 71.02% |
| CYP2C19 inhibition | - | 0.8457 | 84.57% |
| CYP2D6 inhibition | - | 0.9250 | 92.50% |
| CYP1A2 inhibition | - | 0.7140 | 71.40% |
| CYP2C8 inhibition | - | 0.9081 | 90.81% |
| CYP inhibitory promiscuity | - | 0.7853 | 78.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6224 | 62.24% |
| Carcinogenicity (trinary) | Non-required | 0.6548 | 65.48% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9549 | 95.49% |
| Skin irritation | - | 0.8643 | 86.43% |
| Skin corrosion | - | 0.9659 | 96.59% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4740 | 47.40% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5804 | 58.04% |
| skin sensitisation | - | 0.9194 | 91.94% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4681 | 46.81% |
| Acute Oral Toxicity (c) | III | 0.7532 | 75.32% |
| Estrogen receptor binding | - | 0.6792 | 67.92% |
| Androgen receptor binding | - | 0.6327 | 63.27% |
| Thyroid receptor binding | - | 0.7547 | 75.47% |
| Glucocorticoid receptor binding | - | 0.7674 | 76.74% |
| Aromatase binding | - | 0.5636 | 56.36% |
| PPAR gamma | - | 0.7749 | 77.49% |
| Honey bee toxicity | - | 0.9501 | 95.01% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8287 | 82.87% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.59% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.75% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.90% | 96.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.11% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.70% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.32% | 96.00% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 87.09% | 92.80% |
| CHEMBL5028 | O14672 | ADAM10 | 86.90% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.30% | 90.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.12% | 90.20% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.02% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.90% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.95% | 98.75% |
| CHEMBL3837 | P07711 | Cathepsin L | 80.41% | 96.61% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10890296 |
| LOTUS | LTS0018427 |
| wikiData | Q75069706 |