Aspirin
| Internal ID | ba90b23f-d6e4-4257-b257-d855f8b2c452 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Salicylic acid and derivatives > Acylsalicylic acids and derivatives > Acylsalicylic acids |
| IUPAC Name | 2-acetyloxybenzoic acid |
| SMILES (Canonical) | CC(=O)OC1=CC=CC=C1C(=O)O |
| SMILES (Isomeric) | CC(=O)OC1=CC=CC=C1C(=O)O |
| InChI | InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12) |
| InChI Key | BSYNRYMUTXBXSQ-UHFFFAOYSA-N |
| Popularity | 128,765 references in papers |
| Molecular Formula | C9H8O4 |
| Molecular Weight | 180.16 g/mol |
| Exact Mass | 180.04225873 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| ACETYLSALICYLIC ACID |
| 50-78-2 |
| 2-Acetoxybenzoic acid |
| 2-(Acetyloxy)benzoic acid |
| O-Acetylsalicylic acid |
| Acetylsalicylate |
| o-Acetoxybenzoic acid |
| Acylpyrin |
| Easprin |
| Ecotrin |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9859 | 98.59% |
| Caco-2 | - | 0.7353 | 73.53% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.9369 | 93.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9774 | 97.74% |
| OATP1B3 inhibitior | + | 0.9823 | 98.23% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9074 | 90.74% |
| P-glycoprotein inhibitior | - | 0.9802 | 98.02% |
| P-glycoprotein substrate | - | 0.9748 | 97.48% |
| CYP3A4 substrate | - | 0.7931 | 79.31% |
| CYP2C9 substrate | + | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9005 | 90.05% |
| CYP3A4 inhibition | - | 0.9611 | 96.11% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.9445 | 94.45% |
| CYP2D6 inhibition | - | 0.9576 | 95.76% |
| CYP1A2 inhibition | - | 0.9046 | 90.46% |
| CYP2C8 inhibition | - | 0.8286 | 82.86% |
| CYP inhibitory promiscuity | - | 0.9557 | 95.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6325 | 63.25% |
| Carcinogenicity (trinary) | Non-required | 0.7139 | 71.39% |
| Eye corrosion | - | 0.6035 | 60.35% |
| Eye irritation | + | 1.0000 | 100.00% |
| Skin irritation | + | 0.7176 | 71.76% |
| Skin corrosion | - | 0.8598 | 85.98% |
| Ames mutagenesis | - | 0.9700 | 97.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8770 | 87.70% |
| Micronuclear | + | 0.6966 | 69.66% |
| Hepatotoxicity | + | 0.7750 | 77.50% |
| skin sensitisation | - | 0.8431 | 84.31% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.7839 | 78.39% |
| Acute Oral Toxicity (c) | II | 0.7260 | 72.60% |
| Estrogen receptor binding | - | 0.7113 | 71.13% |
| Androgen receptor binding | - | 0.7490 | 74.90% |
| Thyroid receptor binding | - | 0.8815 | 88.15% |
| Glucocorticoid receptor binding | - | 0.8524 | 85.24% |
| Aromatase binding | - | 0.8352 | 83.52% |
| PPAR gamma | - | 0.8031 | 80.31% |
| Honey bee toxicity | - | 0.8649 | 86.49% |
| Biodegradation | + | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.8900 | 89.00% |
| Fish aquatic toxicity | + | 0.9702 | 97.02% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] |
31622.8 nM 35481.3 nM |
Potency Potency |
via CMAUP
via CMAUP |
| CHEMBL3577 | P00352 | Aldehyde dehydrogenase 1A1 |
39810.7 nM |
Potency |
via CMAUP
|
| CHEMBL1293237 | P54132 | Bloom syndrome protein |
2.8 nM 2.8 nM 2.8 nM |
Potency Potency Potency |
via CMAUP
via CMAUP via Super-PRED |
| CHEMBL221 | P23219 | Cyclooxygenase-1 |
1050000 nM 4192 nM 560100 nM 750410 nM 100000 nM 11400 nM 780000 nM |
IC50 IC50 IC50 IC50 IC50 IC50 IC50 |
PMID: 10075763
via CMAUP PMID: 22386242 PMID: 20576329 PMID: 18363350 PMID: 17480099 PMID: 12444669 |
| CHEMBL230 | P35354 | Cyclooxygenase-2 |
2400 nM 2400 nM 2400 nM 2400 nM 2400 nM 62500 nM 2400 nM 2400 nM 19800 nM |
IC50 IC50 IC50 IC50 IC50 IC50 IC50 IC50 IC50 |
PMID: 20576432
PMID: 22148253 PMID: 22361134 PMID: 23200247 PMID: 20097072 PMID: 9822550 PMID: 19884005 PMID: 19500994 PMID: 17480099 |
| CHEMBL4159 | Q99714 | Endoplasmic reticulum-associated amyloid beta-peptide-binding protein |
39810.7 nM |
Potency |
via CMAUP
|
| CHEMBL1293226 | B2RXH2 | Lysine-specific demethylase 4D-like |
28183.8 nM 39810.7 nM |
Potency Potency |
via CMAUP
via CMAUP |
| CHEMBL4523354 | Q6XQN6 | Nicotinate phosphoribosyltransferase |
0.5 nM |
Ki |
via Super-PRED
|
| CHEMBL1963 | P16473 | Thyroid stimulating hormone receptor |
50.1 nM 50.1 nM 50.1 nM |
Potency Potency Potency |
via CMAUP
via CMAUP via Super-PRED |
| CHEMBL1075138 | Q9NUW8 | Tyrosyl-DNA phosphodiesterase 1 |
12589.3 nM |
Potency |
via CMAUP
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 91.91% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.37% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.77% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.32% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.25% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.83% | 94.62% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.56% | 81.11% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 84.12% | 87.67% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.66% | 93.00% |
| CHEMBL2321614 | Q9NPC2 | Potassium channel subfamily K member 9 | 81.74% | 80.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.21% | 98.75% |
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.
| Glycyrrhiza glabra |
| Ixora coccinea |
| Pogostemon cablin |