4-Hydroxybenzoate
| Internal ID | 54453183-6812-4e45-bf15-b50849a01791 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acids |
| IUPAC Name | 4-carboxyphenolate |
| SMILES (Canonical) | C1=CC(=CC=C1C(=O)O)[O-] |
| SMILES (Isomeric) | C1=CC(=CC=C1C(=O)O)[O-] |
| InChI | InChI=1S/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/p-1 |
| InChI Key | FJKROLUGYXJWQN-UHFFFAOYSA-M |
| Popularity | 668 references in papers |
| Molecular Formula | C7H5O3- |
| Molecular Weight | 137.11 g/mol |
| Exact Mass | 137.023869017 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 0.46 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| p-hydroxybenzoate |
| p-Hydroxybenzoate anion |
| Benzoic acid, 4-hydroxy-, ion(1-) |
| 456-23-5 |
| 4-Hydroxybenzoate ion |
| 8MJB9HSC8Q |
| Benzoic acid, p-hydroxy-, ion(1-) |
| 3pcc |
| 3pch |
| Hydroxybenzoic acid |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9840 | 98.40% |
| Caco-2 | + | 0.9235 | 92.35% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.8714 | 87.14% |
| Subcellular localzation | Mitochondria | 0.9000 | 90.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9580 | 95.80% |
| OATP1B3 inhibitior | + | 0.9602 | 96.02% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9819 | 98.19% |
| P-glycoprotein inhibitior | - | 0.9862 | 98.62% |
| P-glycoprotein substrate | - | 0.9920 | 99.20% |
| CYP3A4 substrate | - | 0.8507 | 85.07% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8921 | 89.21% |
| CYP3A4 inhibition | - | 0.9603 | 96.03% |
| CYP2C9 inhibition | - | 0.9841 | 98.41% |
| CYP2C19 inhibition | - | 0.9671 | 96.71% |
| CYP2D6 inhibition | - | 0.9658 | 96.58% |
| CYP1A2 inhibition | - | 0.9315 | 93.15% |
| CYP2C8 inhibition | - | 0.8374 | 83.74% |
| CYP inhibitory promiscuity | - | 0.9808 | 98.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5978 | 59.78% |
| Carcinogenicity (trinary) | Non-required | 0.6285 | 62.85% |
| Eye corrosion | + | 0.7929 | 79.29% |
| Eye irritation | + | 1.0000 | 100.00% |
| Skin irritation | + | 0.9501 | 95.01% |
| Skin corrosion | - | 0.7862 | 78.62% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9364 | 93.64% |
| Micronuclear | - | 0.5186 | 51.86% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | + | 0.5154 | 51.54% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5238 | 52.38% |
| Acute Oral Toxicity (c) | III | 0.6631 | 66.31% |
| Estrogen receptor binding | - | 0.8215 | 82.15% |
| Androgen receptor binding | - | 0.6715 | 67.15% |
| Thyroid receptor binding | - | 0.8439 | 84.39% |
| Glucocorticoid receptor binding | - | 0.8585 | 85.85% |
| Aromatase binding | - | 0.8217 | 82.17% |
| PPAR gamma | - | 0.8111 | 81.11% |
| Honey bee toxicity | - | 0.9754 | 97.54% |
| Biodegradation | + | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.9400 | 94.00% |
| Fish aquatic toxicity | + | 0.8490 | 84.90% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.93% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.89% | 83.82% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.49% | 90.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 84.25% | 87.67% |
| CHEMBL3194 | P02766 | Transthyretin | 83.64% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.59% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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