4-Aminobutanoate
| Internal ID | 67bdb83c-cd29-4b5c-8262-c5ff72fa4898 |
| 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-azaniumylbutanoate |
| SMILES (Canonical) | C(CC(=O)[O-])C[NH3+] |
| SMILES (Isomeric) | C(CC(=O)[O-])C[NH3+] |
| InChI | InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) |
| InChI Key | BTCSSZJGUNDROE-UHFFFAOYSA-N |
| Popularity | 198 references in papers |
| Molecular Formula | C4H9NO2 |
| Molecular Weight | 103.12 g/mol |
| Exact Mass | 103.063328530 g/mol |
| Topological Polar Surface Area (TPSA) | 67.80 Ų |
| XlogP | -2.50 |
| Atomic LogP (AlogP) | -2.24 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 4-aminobutanoate |
| 4-aminobutyrate |
| gamma-aminobutyrate |
| 4euo |
| 4-ammoniobutanoate |
| gamma-amino-N-butyrate |
| g-amino-n-butyric acid |
| 3ip9 |
| D04QAC |
| CHEBI:59888 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9714 | 97.14% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.5143 | 51.43% |
| OATP2B1 inhibitior | - | 0.8491 | 84.91% |
| OATP1B1 inhibitior | + | 0.9317 | 93.17% |
| OATP1B3 inhibitior | + | 0.9497 | 94.97% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9460 | 94.60% |
| P-glycoprotein inhibitior | - | 0.9870 | 98.70% |
| P-glycoprotein substrate | - | 0.9820 | 98.20% |
| CYP3A4 substrate | - | 0.7152 | 71.52% |
| CYP2C9 substrate | - | 0.5966 | 59.66% |
| CYP2D6 substrate | - | 0.8246 | 82.46% |
| CYP3A4 inhibition | - | 0.9607 | 96.07% |
| CYP2C9 inhibition | - | 0.9343 | 93.43% |
| CYP2C19 inhibition | - | 0.9559 | 95.59% |
| CYP2D6 inhibition | - | 0.9432 | 94.32% |
| CYP1A2 inhibition | - | 0.7625 | 76.25% |
| CYP2C8 inhibition | - | 0.9828 | 98.28% |
| CYP inhibitory promiscuity | - | 0.9565 | 95.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6220 | 62.20% |
| Carcinogenicity (trinary) | Non-required | 0.6771 | 67.71% |
| Eye corrosion | + | 0.7869 | 78.69% |
| Eye irritation | + | 0.9152 | 91.52% |
| Skin irritation | + | 0.6181 | 61.81% |
| Skin corrosion | + | 0.7811 | 78.11% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8115 | 81.15% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.9330 | 93.30% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6199 | 61.99% |
| Acute Oral Toxicity (c) | III | 0.5212 | 52.12% |
| 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 | - | 0.9619 | 96.19% |
| Biodegradation | + | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.9759 | 97.59% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1293237 | P54132 | Bloom syndrome protein |
3.5 nM 3.5 nM |
Potency Potency |
via CMAUP
via CMAUP |
| CHEMBL3356 | P05177 | Cytochrome P450 1A2 |
31622.78 nM |
AC50 |
via CMAUP
|
| CHEMBL3561 | P24046 | GABA receptor rho-1 subunit |
269.15 nM 270 nM 270 nM 269.15 nM |
EC50 EC50 EC50 EC50 |
PMID: 23294161
PMID: 23294161 PMID: 25038482 PMID: 25038482 |
| CHEMBL1903 | P30531 | GABA transporter 1 |
5000 nM |
IC50 |
PMID: 8057281
|
| CHEMBL5208 | P48066 | GABA transporter 3 |
7000 nM |
IC50 |
PMID: 8057281
|
| CHEMBL2064 | Q9UBS5 | GABA-B receptor 1 |
1700 nM |
EC50 |
PMID: 18528996
|
| CHEMBL1293299 | Q03164 | Histone-lysine N-methyltransferase MLL |
79.4 nM |
Potency |
via CMAUP
|
| CHEMBL5162 | Q6W5P4 | Neuropeptide S receptor |
31622.8 nM |
Potency |
via CMAUP
|
| CHEMBL1293235 | P02545 | Prelamin-A/C |
7.9 nM 5623.4 nM |
Potency Potency |
via CMAUP
via CMAUP |
| CHEMBL1947 | P10828 | Thyroid hormone receptor beta-1 |
19952.6 nM |
Potency |
via CMAUP
|
| CHEMBL1963 | P16473 | Thyroid stimulating hormone receptor |
31622.8 nM |
Potency |
via CMAUP
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.26% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.75% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.68% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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