Salicylic Acid
| Internal ID | d65ceb28-fc6d-4823-88c7-382d8e7f2215 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives > Salicylic acids |
| IUPAC Name | 2-hydroxybenzoic acid |
| SMILES (Canonical) | C1=CC=C(C(=C1)C(=O)O)O |
| SMILES (Isomeric) | C1=CC=C(C(=C1)C(=O)O)O |
| InChI | InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) |
| InChI Key | YGSDEFSMJLZEOE-UHFFFAOYSA-N |
| Popularity | 36,735 references in papers |
| Molecular Formula | C7H6O3 |
| Molecular Weight | 138.12 g/mol |
| Exact Mass | 138.031694049 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.09 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 2-Hydroxybenzoic acid |
| 69-72-7 |
| o-hydroxybenzoic acid |
| 2-Carboxyphenol |
| o-Carboxyphenol |
| Rutranex |
| Salonil |
| Retarder W |
| Keralyt |
| Duoplant |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9853 | 98.53% |
| Caco-2 | + | 0.9313 | 93.13% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.9143 | 91.43% |
| Subcellular localzation | Mitochondria | 0.8764 | 87.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9713 | 97.13% |
| OATP1B3 inhibitior | + | 0.9610 | 96.10% |
| MATE1 inhibitior | + | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9563 | 95.63% |
| P-glycoprotein inhibitior | - | 0.9884 | 98.84% |
| P-glycoprotein substrate | - | 0.9958 | 99.58% |
| CYP3A4 substrate | - | 0.8619 | 86.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8985 | 89.85% |
| CYP3A4 inhibition | - | 0.8675 | 86.75% |
| CYP2C9 inhibition | - | 0.7984 | 79.84% |
| CYP2C19 inhibition | - | 0.7644 | 76.44% |
| CYP2D6 inhibition | - | 0.9659 | 96.59% |
| CYP1A2 inhibition | - | 0.9517 | 95.17% |
| CYP2C8 inhibition | - | 0.9018 | 90.18% |
| CYP inhibitory promiscuity | - | 0.8525 | 85.25% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7471 | 74.71% |
| Carcinogenicity (trinary) | Non-required | 0.7871 | 78.71% |
| Eye corrosion | + | 0.5127 | 51.27% |
| Eye irritation | + | 1.0000 | 100.00% |
| Skin irritation | + | 0.9464 | 94.64% |
| Skin corrosion | - | 0.9081 | 90.81% |
| Ames mutagenesis | - | 1.0000 | 100.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9131 | 91.31% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.9375 | 93.75% |
| skin sensitisation | + | 0.9194 | 91.94% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5151 | 51.51% |
| Acute Oral Toxicity (c) | III | 0.7939 | 79.39% |
| Estrogen receptor binding | - | 0.9228 | 92.28% |
| Androgen receptor binding | - | 0.8127 | 81.27% |
| Thyroid receptor binding | - | 0.6858 | 68.58% |
| Glucocorticoid receptor binding | - | 0.8989 | 89.89% |
| Aromatase binding | - | 0.8889 | 88.89% |
| PPAR gamma | - | 0.5402 | 54.02% |
| Honey bee toxicity | - | 0.9805 | 98.05% |
| Biodegradation | + | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.9300 | 93.00% |
| Fish aquatic toxicity | + | 0.9133 | 91.33% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] |
31622.8 nM 28183.8 nM |
Potency Potency |
via CMAUP
via CMAUP |
| CHEMBL3577 | P00352 | Aldehyde dehydrogenase 1A1 |
39810.7 nM 39810.7 nM |
Potency Potency |
via CMAUP
via CMAUP |
| CHEMBL261 | P00915 | Carbonic anhydrase I |
560000 nM |
IC50 |
PMID: 18819808
|
| CHEMBL205 | P00918 | Carbonic anhydrase II |
680000 nM |
IC50 |
PMID: 18819808
|
| CHEMBL3729 | P22748 | Carbonic anhydrase IV |
11100 nM |
Ki |
PMID: 18579385
|
| CHEMBL3025 | P23280 | Carbonic anhydrase VI |
11900 nM 2320000 nM |
Ki Ki |
PMID: 18579385
PMID: 21669522 |
| CHEMBL3242 | O43570 | Carbonic anhydrase XII |
8800 nM |
Ki |
PMID: 18579385
|
| CHEMBL3510 | Q9ULX7 | Carbonic anhydrase XIV |
49800 nM |
Ki |
PMID: 18579385
|
| CHEMBL1293226 | B2RXH2 | Lysine-specific demethylase 4D-like |
28183.8 nM |
Potency |
via CMAUP
|
| CHEMBL4523354 | Q6XQN6 | Nicotinate phosphoribosyltransferase |
0.16 nM |
Ki |
via Super-PRED
|
| CHEMBL1293232 | Q16637 | Survival motor neuron protein |
35481.3 nM |
Potency |
via CMAUP
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.18% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.31% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.54% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.62% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.64% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.48% | 99.23% |
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.
To see more specific details click the taxa you are interested in.