Azane;2-methylpropanoic acid
| Internal ID | fa275f2d-03b1-49ed-8645-c3e15c459862 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid salts |
| IUPAC Name | azane;2-methylpropanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C4H8O2.H3N/c1-3(2)4(5)6;/h3H,1-2H3,(H,5,6);1H3 |
| InChI Key | MDUBPQGQPBQGGN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C4H11NO2 |
| Molecular Weight | 105.14 g/mol |
| Exact Mass | 105.078978594 g/mol |
| Topological Polar Surface Area (TPSA) | 38.30 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.89 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| MDUBPQGQPBQGGN-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | - | 0.7906 | 79.06% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6041 | 60.41% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.9658 | 96.58% |
| OATP1B3 inhibitior | + | 0.9578 | 95.78% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9374 | 93.74% |
| P-glycoprotein inhibitior | - | 0.9898 | 98.98% |
| P-glycoprotein substrate | - | 0.9962 | 99.62% |
| CYP3A4 substrate | - | 0.8379 | 83.79% |
| CYP2C9 substrate | + | 0.6755 | 67.55% |
| CYP2D6 substrate | - | 0.8326 | 83.26% |
| CYP3A4 inhibition | - | 0.9620 | 96.20% |
| CYP2C9 inhibition | - | 0.9148 | 91.48% |
| CYP2C19 inhibition | - | 0.9824 | 98.24% |
| CYP2D6 inhibition | - | 0.9664 | 96.64% |
| CYP1A2 inhibition | - | 0.9421 | 94.21% |
| CYP2C8 inhibition | - | 0.9990 | 99.90% |
| CYP inhibitory promiscuity | - | 0.9792 | 97.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6358 | 63.58% |
| Carcinogenicity (trinary) | Non-required | 0.7927 | 79.27% |
| Eye corrosion | + | 0.8965 | 89.65% |
| Eye irritation | + | 0.9764 | 97.64% |
| Skin irritation | + | 0.6463 | 64.63% |
| Skin corrosion | + | 0.8205 | 82.05% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8378 | 83.78% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | - | 0.9397 | 93.97% |
| Respiratory toxicity | - | 1.0000 | 100.00% |
| Reproductive toxicity | - | 0.6373 | 63.73% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5255 | 52.55% |
| Acute Oral Toxicity (c) | III | 0.6442 | 64.42% |
| Estrogen receptor binding | - | 0.9542 | 95.42% |
| Androgen receptor binding | - | 0.9111 | 91.11% |
| Thyroid receptor binding | - | 0.8931 | 89.31% |
| Glucocorticoid receptor binding | - | 0.9093 | 90.93% |
| Aromatase binding | - | 0.9064 | 90.64% |
| PPAR gamma | - | 0.8702 | 87.02% |
| Honey bee toxicity | - | 0.9695 | 96.95% |
| Biodegradation | + | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.9700 | 97.00% |
| Fish aquatic toxicity | - | 0.6498 | 64.98% |
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 | 85.69% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.08% | 96.09% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.92% | 100.00% |
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