D-Alanine anhydride
| Internal ID | 90c95f55-9b88-4b99-9c32-b76ceb1d7b6b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3R,6R)-3,6-dimethylpiperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H10N2O2/c1-3-5(9)8-4(2)6(10)7-3/h3-4H,1-2H3,(H,7,10)(H,8,9)/t3-,4-/m1/s1 |
| InChI Key | WWISPHBAYBECQZ-QWWZWVQMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C6H10N2O2 |
| Molecular Weight | 142.16 g/mol |
| Exact Mass | 142.074227566 g/mol |
| Topological Polar Surface Area (TPSA) | 58.20 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | -0.99 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| D-Alanine anhydride |
| WMN9UY0GSE |
| Cyclo(D-alanyl-D-alanyl) |
| Alanine anhydride, cis-(+)- |
| 2,5-Piperazinedione, 3,6-dimethyl-, (3R,6R)- |
| 2,5-Piperazinedione, 3,6-dimethyl-, (3R-cis)- |
| RefChem:1082847 |
| Cyclo(-D-Ala-D-Ala) |
| (3R,6R)-3,6-dimethylpiperazine-2,5-dione |
| MFCD00236939 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9627 | 96.27% |
| Caco-2 | - | 0.6199 | 61.99% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.7626 | 76.26% |
| OATP2B1 inhibitior | - | 0.8661 | 86.61% |
| OATP1B1 inhibitior | + | 0.9453 | 94.53% |
| OATP1B3 inhibitior | + | 0.9575 | 95.75% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9818 | 98.18% |
| BSEP inhibitior | - | 0.9789 | 97.89% |
| P-glycoprotein inhibitior | - | 0.9721 | 97.21% |
| P-glycoprotein substrate | - | 0.9482 | 94.82% |
| CYP3A4 substrate | - | 0.7501 | 75.01% |
| CYP2C9 substrate | - | 0.7890 | 78.90% |
| CYP2D6 substrate | - | 0.8847 | 88.47% |
| CYP3A4 inhibition | - | 0.9773 | 97.73% |
| CYP2C9 inhibition | - | 0.9789 | 97.89% |
| CYP2C19 inhibition | - | 0.9528 | 95.28% |
| CYP2D6 inhibition | - | 0.9852 | 98.52% |
| CYP1A2 inhibition | - | 0.9841 | 98.41% |
| CYP2C8 inhibition | - | 0.9942 | 99.42% |
| CYP inhibitory promiscuity | - | 0.9879 | 98.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8223 | 82.23% |
| Carcinogenicity (trinary) | Non-required | 0.7137 | 71.37% |
| Eye corrosion | - | 0.9417 | 94.17% |
| Eye irritation | + | 0.8593 | 85.93% |
| Skin irritation | - | 0.6957 | 69.57% |
| Skin corrosion | - | 0.9364 | 93.64% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7708 | 77.08% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.8125 | 81.25% |
| skin sensitisation | - | 0.9125 | 91.25% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6359 | 63.59% |
| Acute Oral Toxicity (c) | III | 0.6547 | 65.47% |
| Estrogen receptor binding | - | 0.8656 | 86.56% |
| Androgen receptor binding | - | 0.7701 | 77.01% |
| Thyroid receptor binding | - | 0.7794 | 77.94% |
| Glucocorticoid receptor binding | - | 0.8806 | 88.06% |
| Aromatase binding | - | 0.7757 | 77.57% |
| PPAR gamma | - | 0.9392 | 93.92% |
| Honey bee toxicity | - | 0.9407 | 94.07% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.9483 | 94.83% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 87.26% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.88% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.79% | 95.56% |
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