| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 27th, 2005 | 13 | Yes |
Popular Name: Aspirin Aspirin
Find On: PubMed — Wikipedia — Google
CAS Numbers: 132-49-0 , 37466-21-0 , 493-53-8 , 50-78-2 , 5749-67-7 , 62952-06-1 , 77337-52-1 , 93803-83-9 , 97781-16-3 , [37466-21-0] , [50-78-2] , [62952-06-1]
'DL-''Lysine acetylsalicylate'
(S)-2-Amino-5-guanidinopentanoic acid compound with 2-acetoxybenzoic acid (1:1)
(S)-2-Amino-5-guanidinopentanoicacidcompoundwith2-acetoxybenzoicacid(1:1)
132-49-0; Aspirin magnesium salt; D07581; Mobidin (TN)
2-Acetoxybenzenecarboxylic acid
2-Acetoxybenzenecarboxylic acid; 50-78-2; Acetylsalicylate; Acetylsalicylic acid; Aspirin; C01405
2-Acetoxybenzenecarboxylic acid; 50-78-2; Acetylsalicylate; Acetylsalicylic acid; CPD-524; aspirin
493-53-8; Aspirin sodium; Catalgine (TN); D07582; Sodium acetylsalicylate
50-78-2; Acetylsalicylic acid; Aspalon (JAN); Aspirin (JP16/USP); D00109; Easprin (TN)
Acide acetylsalicylique (FRENCH)
acide acetylsalicylique; acido acetilsalicilico; acidum acetylsalicylicum
Aspirin (Acetylsalicylic acid)
Bayer Extra Strength Aspirin For Migraine Pain
CHEBI:71414; CHEBI:40705; CHEBI:22188; CHEBI:22203; CHEBI:2890
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 1.43 | 6.59 | -56.84 | 0 | 4 | -1 | 66 | 179.151 | 3 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.46e+00 g/l | DrugBank-approved |
| mp | 122 | MolMall (formerly Molecular Diversity Preservation International) |
| Melting_Point | 133-140? | Alfa-Aesar |
| MP | 134 | TCI |
| Mp [°C] | 136 - 140 | Acros Organics |
| Melting_Point | 136-140? | Alfa-Aesar |
| Melting_Point | 136-140° | Alfa-Aesar |
| MP | 141 - 143 | Enamine Building Blocks |
| MP | 141...143 | Enamine Building Blocks |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | >99% | APIChem |
| UniProt Database Links | ADHS1_ARCFU; ADHS2_ARCFU; ADHS_AQUAE; ADHS_HALSA; ADHS_META3; ADHS_METJA; ADHS_METM5; ADHS_METM6; ADHS_METM7; ADHS_METMP; ADHS_METTH; ADHS_METVS; ALBU_HUMAN; DAPA_ECOLI; DAPA_NEIMB; DAPA_STAAR; DHAS1_VIBCH; DHAS2_VIBCH; DHAS_ACTPL; DHAS_AQUAE; DHAS_ARCFU | ChEBI |
| Therapy | analgesic, antipyretic, antiinflammatory | SMDC Iconix |
| Target | COX | Selleck Chemicals |
| Patent Database Links | EP0803338; EP0908186; EP1176140; EP1310488; EP1422225; EP1454902; EP1547602; EP1595545; EP1609472; EP1611877; EP1614421; EP1685843; EP1716854; EP1716855; EP1726300; EP1726301; EP1733729; EP1743639; EP1746099; EP1767223; EP1820506; EP1832297; EP1886660; EP | ChEBI |
| H phrase | H301: Toxic if swallowed | Acros Organics |
| H phrase | H302: Harmful if swallowed; H335: May cause respiratory irritation; H315: Causes skin irritation; H319: Causes serious eye irritation | Acros Organics |
| Target | Others | Selleck Chemicals |
| P phrase | P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician | Acros Organics |
| P phrase | P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protec | Acros Organics |
| R phrase | R22: Harmful if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. | Acros Organics |
| R phrase | R25: Toxic if swallowed. | Acros Organics |
| Reactome Database Links | REACT_150159; REACT_150446 | ChEBI |
| UniProt Database Links | S22A7_RAT | ChEBI |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. | Acros Organics |
| Hazard | T: Toxic | Acros Organics |
| Patent Database Links | US2002176888; WO2007120817 | ChEBI |
| Hazard | XN: Harmful | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH1-4-E | Cyclooxygenase-1 (cluster #4 Of 6), Eukaryotic | Eukaryotes | 4500 | 0.58 | Binding ≤ 10μM |
| PGH2-1-E | Cyclooxygenase-2 (cluster #1 Of 8), Eukaryotic | Eukaryotes | 2530 | 0.60 | Binding ≤ 10μM |
| ITA2B-2-E | Integrin Alpha-IIb (cluster #2 Of 2), Eukaryotic | Eukaryotes | 5000 | 0.57 | Functional ≤ 10μM |
| ITB3-2-E | Integrin Beta-3 (cluster #2 Of 2), Eukaryotic | Eukaryotes | 5000 | 0.57 | Functional ≤ 10μM |
| Z50587-4-O | Homo Sapiens (cluster #4 Of 9), Other | Other | 5000 | 0.57 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH1_SHEEP | P05979 | Cyclooxygenase-1, Sheep | 300 | 0.70 | Binding ≤ 1μM |
| PGH1_BOVIN | O62664 | Cyclooxygenase-1, Bovin | 350 | 0.70 | Binding ≤ 1μM |
| PGH1_SHEEP | P05979 | Cyclooxygenase-1, Sheep | 300 | 0.70 | Binding ≤ 10μM |
| PGH1_BOVIN | O62664 | Cyclooxygenase-1, Bovin | 350 | 0.70 | Binding ≤ 10μM |
| PGH2_HUMAN | P35354 | Cyclooxygenase-2, Human | 2400 | 0.61 | Binding ≤ 10μM |
| PGH2_SHEEP | P79208 | Cyclooxygenase-2, Sheep | 2400 | 0.61 | Binding ≤ 10μM |
| Z50587 | Z50587 | Homo Sapiens | 5000 | 0.57 | Functional ≤ 10μM |
| ITA2B_HUMAN | P08514 | Integrin Alpha-IIb, Human | 5000 | 0.57 | Functional ≤ 10μM |
| ITB3_HUMAN | P05106 | Integrin Beta-3, Human | 5000 | 0.57 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
| Description | Species |
|---|---|
| COX reactions | |
| ECM proteoglycans | |
| Elastic fibre formation | |
| GRB2:SOS provides linkage to MAPK signaling for Integrins | |
| Integrin alphaIIb beta3 signaling | |
| Integrin cell surface interactions | |
| Molecules associated with elastic fibres | |
| Nicotinamide salvaging | |
| p130Cas linkage to MAPK signaling for integrins | |
| PECAM1 interactions | |
| Platelet degranulation | |
| Signal transduction by L1 | |
| Syndecan interactions | |
| Synthesis of 15-eicosatetraenoic acid derivatives | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) | |
| VEGFA-VEGFR2 Pathway |
No pre-computed analogs available. Try a structural similarity search.
