4-aminobutanoic acid;hydron;chloride
| Internal ID | e3baf094-c346-4797-bcb0-5064efeb13bb |
| 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 | 4-aminobutanoic acid;hydron;chloride |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C4H9NO2.ClH/c5-3-1-2-4(6)7;/h1-3,5H2,(H,6,7);1H |
| InChI Key | QPGLUEKHBNOAHG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C4H10ClNO2 |
| Molecular Weight | 139.58 g/mol |
| Exact Mass | 139.0400063 g/mol |
| Topological Polar Surface Area (TPSA) | 63.30 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -3.07 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9301 | 93.01% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.6031 | 60.31% |
| OATP2B1 inhibitior | - | 0.8491 | 84.91% |
| OATP1B1 inhibitior | + | 0.9634 | 96.34% |
| OATP1B3 inhibitior | + | 0.9506 | 95.06% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9460 | 94.60% |
| P-glycoprotein inhibitior | - | 0.9870 | 98.70% |
| P-glycoprotein substrate | - | 0.9618 | 96.18% |
| CYP3A4 substrate | - | 0.7931 | 79.31% |
| CYP2C9 substrate | - | 0.5966 | 59.66% |
| CYP2D6 substrate | - | 0.8246 | 82.46% |
| CYP3A4 inhibition | - | 0.8726 | 87.26% |
| CYP2C9 inhibition | - | 0.9227 | 92.27% |
| CYP2C19 inhibition | - | 0.9264 | 92.64% |
| CYP2D6 inhibition | - | 0.9410 | 94.10% |
| CYP1A2 inhibition | - | 0.8982 | 89.82% |
| CYP2C8 inhibition | - | 0.9677 | 96.77% |
| CYP inhibitory promiscuity | - | 0.9758 | 97.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5335 | 53.35% |
| Carcinogenicity (trinary) | Non-required | 0.6127 | 61.27% |
| Eye corrosion | - | 0.9424 | 94.24% |
| Eye irritation | + | 0.9152 | 91.52% |
| Skin irritation | - | 0.6263 | 62.63% |
| Skin corrosion | + | 0.6471 | 64.71% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8115 | 81.15% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.8375 | 83.75% |
| skin sensitisation | - | 0.8987 | 89.87% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7715 | 77.15% |
| Acute Oral Toxicity (c) | III | 0.4184 | 41.84% |
| Estrogen receptor binding | - | 0.9546 | 95.46% |
| Androgen receptor binding | - | 0.9348 | 93.48% |
| Thyroid receptor binding | - | 0.9144 | 91.44% |
| Glucocorticoid receptor binding | - | 0.8702 | 87.02% |
| Aromatase binding | - | 0.8738 | 87.38% |
| PPAR gamma | - | 0.7849 | 78.49% |
| Honey bee toxicity | - | 0.9851 | 98.51% |
| Biodegradation | + | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.8700 | 87.00% |
| Fish aquatic toxicity | - | 0.9741 | 97.41% |
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 | 95.57% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.60% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.61% | 91.11% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 87.53% | 93.18% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 84.81% | 92.26% |
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compound!
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