Benzoic Acid
| Internal ID | 6cda1314-288b-44b2-9197-97bc021432a2 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acids |
| IUPAC Name | benzoic acid |
| SMILES (Canonical) | C1=CC=C(C=C1)C(=O)O |
| SMILES (Isomeric) | C1=CC=C(C=C1)C(=O)O |
| InChI | InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) |
| InChI Key | WPYMKLBDIGXBTP-UHFFFAOYSA-N |
| Popularity | 24,826 references in papers |
| Molecular Formula | C7H6O2 |
| Molecular Weight | 122.12 g/mol |
| Exact Mass | 122.036779430 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.38 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 65-85-0 |
| Dracylic acid |
| benzenecarboxylic acid |
| Carboxybenzene |
| Benzeneformic acid |
| phenylformic acid |
| Benzenemethanoic acid |
| Phenylcarboxylic acid |
| benzoate |
| Retardex |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.9531 | 95.31% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.8857 | 88.57% |
| Subcellular localzation | Mitochondria | 0.6419 | 64.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9792 | 97.92% |
| OATP1B3 inhibitior | + | 0.9649 | 96.49% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9409 | 94.09% |
| P-glycoprotein inhibitior | - | 0.9892 | 98.92% |
| P-glycoprotein substrate | - | 0.9975 | 99.75% |
| CYP3A4 substrate | - | 0.8791 | 87.91% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8854 | 88.54% |
| CYP3A4 inhibition | - | 0.9822 | 98.22% |
| CYP2C9 inhibition | - | 0.9861 | 98.61% |
| CYP2C19 inhibition | - | 0.9878 | 98.78% |
| CYP2D6 inhibition | - | 0.9570 | 95.70% |
| CYP1A2 inhibition | - | 0.8532 | 85.32% |
| CYP2C8 inhibition | - | 0.9275 | 92.75% |
| CYP inhibitory promiscuity | - | 0.9863 | 98.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5279 | 52.79% |
| Carcinogenicity (trinary) | Non-required | 0.7497 | 74.97% |
| Eye corrosion | + | 0.9321 | 93.21% |
| Eye irritation | + | 1.0000 | 100.00% |
| Skin irritation | + | 0.9854 | 98.54% |
| Skin corrosion | + | 0.8918 | 89.18% |
| Ames mutagenesis | - | 0.9800 | 98.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9550 | 95.50% |
| Micronuclear | - | 0.8141 | 81.41% |
| Hepatotoxicity | - | 0.7625 | 76.25% |
| skin sensitisation | + | 0.7875 | 78.75% |
| Respiratory toxicity | - | 0.9444 | 94.44% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6110 | 61.10% |
| Acute Oral Toxicity (c) | III | 0.8104 | 81.04% |
| Estrogen receptor binding | - | 0.9412 | 94.12% |
| Androgen receptor binding | - | 0.9264 | 92.64% |
| Thyroid receptor binding | - | 0.8616 | 86.16% |
| Glucocorticoid receptor binding | - | 0.9485 | 94.85% |
| Aromatase binding | - | 0.8793 | 87.93% |
| PPAR gamma | - | 0.7806 | 78.06% |
| Honey bee toxicity | - | 0.9867 | 98.67% |
| Biodegradation | + | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.8130 | 81.30% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL5485 | P14920 | D-amino-acid oxidase |
65700 nM 46900 nM 2089.3 nM 134000 nM |
IC50 IC50 IC50 IC50 |
PMID: 23391306
PMID: 23391306 PMID: 23631755 PMID: 26322531 |
| CHEMBL4523354 | Q6XQN6 | Nicotinate phosphoribosyltransferase |
1.9 nM |
Ki |
via Super-PRED
|
| CHEMBL1963 | P16473 | Thyroid stimulating hormone receptor |
10000 nM 10000 nM |
Potency Potency |
via CMAUP
via CMAUP |
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 94.89% | 87.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.47% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.29% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.28% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.53% | 86.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.36% | 81.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.10% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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