4-azaniumylbenzoate
| Internal ID | 007bbc2e-e429-4427-a9c3-84a946444279 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Aminobenzoic acids and derivatives > Aminobenzoic acids |
| IUPAC Name | 4-azaniumylbenzoate |
| SMILES (Canonical) | C1=CC(=CC=C1C(=O)[O-])[NH3+] |
| SMILES (Isomeric) | C1=CC(=CC=C1C(=O)[O-])[NH3+] |
| InChI | InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) |
| InChI Key | ALYNCZNDIQEVRV-UHFFFAOYSA-N |
| Popularity | 29 references in papers |
| Molecular Formula | C7H7NO2 |
| Molecular Weight | 137.14 g/mol |
| Exact Mass | 137.047678466 g/mol |
| Topological Polar Surface Area (TPSA) | 67.80 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | -1.08 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9787 | 97.87% |
| Caco-2 | + | 0.9278 | 92.78% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5688 | 56.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9593 | 95.93% |
| OATP1B3 inhibitior | + | 0.9638 | 96.38% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9649 | 96.49% |
| P-glycoprotein inhibitior | - | 0.9835 | 98.35% |
| P-glycoprotein substrate | - | 0.9781 | 97.81% |
| CYP3A4 substrate | - | 0.7855 | 78.55% |
| CYP2C9 substrate | - | 0.7940 | 79.40% |
| CYP2D6 substrate | - | 0.8250 | 82.50% |
| CYP3A4 inhibition | - | 0.9768 | 97.68% |
| CYP2C9 inhibition | - | 0.9137 | 91.37% |
| CYP2C19 inhibition | - | 0.9059 | 90.59% |
| CYP2D6 inhibition | - | 0.8942 | 89.42% |
| CYP1A2 inhibition | - | 0.5490 | 54.90% |
| CYP2C8 inhibition | - | 0.9385 | 93.85% |
| CYP inhibitory promiscuity | - | 0.9407 | 94.07% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5362 | 53.62% |
| Carcinogenicity (trinary) | Non-required | 0.7413 | 74.13% |
| Eye corrosion | - | 0.7067 | 70.67% |
| Eye irritation | + | 1.0000 | 100.00% |
| Skin irritation | + | 0.8122 | 81.22% |
| Skin corrosion | - | 0.7410 | 74.10% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9451 | 94.51% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | - | 0.8965 | 89.65% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5435 | 54.35% |
| Acute Oral Toxicity (c) | III | 0.7106 | 71.06% |
| Estrogen receptor binding | - | 0.8439 | 84.39% |
| Androgen receptor binding | - | 0.5540 | 55.40% |
| Thyroid receptor binding | - | 0.8056 | 80.56% |
| Glucocorticoid receptor binding | - | 0.8752 | 87.52% |
| Aromatase binding | - | 0.7444 | 74.44% |
| PPAR gamma | - | 0.5148 | 51.48% |
| Honey bee toxicity | - | 0.9692 | 96.92% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.8023 | 80.23% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.67% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.73% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.32% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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