4-Aminobenzoic acid
| Internal ID | c5237be0-3753-4e6a-b76c-bc9956bcd48f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Aminobenzoic acids and derivatives > Aminobenzoic acids |
| IUPAC Name | 4-aminobenzoic acid |
| SMILES (Canonical) | C1=CC(=CC=C1C(=O)O)N |
| SMILES (Isomeric) | C1=CC(=CC=C1C(=O)O)N |
| 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 | 10,361 references in papers |
| Molecular Formula | C7H7NO2 |
| Molecular Weight | 137.14 g/mol |
| Exact Mass | 137.047678466 g/mol |
| Topological Polar Surface Area (TPSA) | 63.30 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.97 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 150-13-0 |
| p-aminobenzoic acid |
| PABA |
| para-aminobenzoic acid |
| Vitamin BX |
| AMINOBENZOIC ACID |
| p-Carboxyaniline |
| 4-Carboxyaniline |
| p-Carboxyphenylamine |
| Hachemina |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9906 | 99.06% |
| Caco-2 | + | 0.9278 | 92.78% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.4179 | 41.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9852 | 98.52% |
| OATP1B3 inhibitior | + | 0.9597 | 95.97% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9649 | 96.49% |
| P-glycoprotein inhibitior | - | 0.9835 | 98.35% |
| P-glycoprotein substrate | - | 0.9854 | 98.54% |
| CYP3A4 substrate | - | 0.8907 | 89.07% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.8052 | 80.52% |
| CYP3A4 inhibition | - | 0.9397 | 93.97% |
| CYP2C9 inhibition | - | 0.9046 | 90.46% |
| CYP2C19 inhibition | - | 0.9552 | 95.52% |
| CYP2D6 inhibition | - | 0.9844 | 98.44% |
| CYP1A2 inhibition | - | 0.8700 | 87.00% |
| CYP2C8 inhibition | - | 0.9651 | 96.51% |
| CYP inhibitory promiscuity | - | 0.9841 | 98.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5847 | 58.47% |
| Carcinogenicity (trinary) | Non-required | 0.7015 | 70.15% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | + | 1.0000 | 100.00% |
| Skin irritation | + | 0.5653 | 56.53% |
| Skin corrosion | - | 0.8688 | 86.88% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9451 | 94.51% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9436 | 94.36% |
| Respiratory toxicity | - | 0.9778 | 97.78% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.4886 | 48.86% |
| Acute Oral Toxicity (c) | IV | 0.6246 | 62.46% |
| 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 | - | 0.9880 | 98.80% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | - | 0.3838 | 38.38% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1963 | P16473 | Thyroid stimulating hormone receptor |
125.9 nM 125.9 nM 125.9 nM |
Potency Potency Potency |
via CMAUP
via CMAUP via Super-PRED |
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 89.38% | 95.48% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 87.47% | 87.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.58% | 86.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.71% | 81.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.12% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.24% | 90.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.65% | 90.17% |
| CHEMBL3194 | P02766 | Transthyretin | 80.87% | 90.71% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.33% | 90.24% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.27% | 83.82% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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