beta-Alanine zwitterion
| Internal ID | eb647755-86eb-4b12-8475-fde99887b64e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Beta amino acids and derivatives |
| IUPAC Name | 3-azaniumylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6) |
| InChI Key | UCMIRNVEIXFBKS-UHFFFAOYSA-N |
| Popularity | 139 references in papers |
| Molecular Formula | C3H7NO2 |
| Molecular Weight | 89.09 g/mol |
| Exact Mass | 89.047678466 g/mol |
| Topological Polar Surface Area (TPSA) | 67.80 Ų |
| XlogP | -2.40 |
| Atomic LogP (AlogP) | -2.63 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| CHEBI:57966 |
| A801784 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9658 | 96.58% |
| Caco-2 | + | 0.5151 | 51.51% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4993 | 49.93% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.9336 | 93.36% |
| OATP1B3 inhibitior | + | 0.9486 | 94.86% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9489 | 94.89% |
| P-glycoprotein inhibitior | - | 0.9855 | 98.55% |
| P-glycoprotein substrate | - | 0.9908 | 99.08% |
| CYP3A4 substrate | - | 0.7732 | 77.32% |
| CYP2C9 substrate | - | 0.5966 | 59.66% |
| CYP2D6 substrate | - | 0.8246 | 82.46% |
| CYP3A4 inhibition | - | 0.9832 | 98.32% |
| CYP2C9 inhibition | - | 0.9310 | 93.10% |
| CYP2C19 inhibition | - | 0.9569 | 95.69% |
| CYP2D6 inhibition | - | 0.9541 | 95.41% |
| CYP1A2 inhibition | - | 0.7611 | 76.11% |
| CYP2C8 inhibition | - | 0.9853 | 98.53% |
| CYP inhibitory promiscuity | - | 0.9598 | 95.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5620 | 56.20% |
| Carcinogenicity (trinary) | Non-required | 0.6881 | 68.81% |
| Eye corrosion | + | 0.8838 | 88.38% |
| Eye irritation | + | 0.9710 | 97.10% |
| Skin irritation | + | 0.5913 | 59.13% |
| Skin corrosion | + | 0.6674 | 66.74% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8057 | 80.57% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.9301 | 93.01% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5346 | 53.46% |
| Acute Oral Toxicity (c) | III | 0.5766 | 57.66% |
| Estrogen receptor binding | - | 0.9508 | 95.08% |
| Androgen receptor binding | - | 0.9670 | 96.70% |
| Thyroid receptor binding | - | 0.9249 | 92.49% |
| Glucocorticoid receptor binding | - | 0.9159 | 91.59% |
| Aromatase binding | - | 0.9251 | 92.51% |
| PPAR gamma | - | 0.8727 | 87.27% |
| Honey bee toxicity | - | 0.8739 | 87.39% |
| Biodegradation | + | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| Fish aquatic toxicity | - | 0.9809 | 98.09% |
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 | 88.57% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.80% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.70% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 4755801 |
| NPASS | NPC114517 |
| ChEMBL | CHEMBL297569 |