| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 5th, 2008 | 11 | Yes |
Popular Name: Acetaminophen Acetaminophen
Find On: PubMed — Wikipedia — Google
CAS Numbers: 103-90-2 , 64315-36-2 , 8055-08-1 , [103-90-2]
103-90-2; Acetaminophen (JP16/USP); D00217; Paracetamol (INN); Tylenol (TN)
103-90-2; Acetaminophen; C06804; Paracetamol
103-90-2; Acetaminophen; Prestwick_13
4'-Hydroxyacetanilide "14,47" 12352111 Warning H302-H412 P273-P264-P270-P301+P312-P330-P501a
4-Acetamidophenol, N-Acetyl-4-aminophenol, 4'-Hydroxyacetanilide
Acetaminophenol;4-Acetamino phenol;Paracetamol;Som
Acetaminophenol;4-Acetamino phenol;Paracetamol;Somedon
| 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) | 0.68 | 0.54 | -10.06 | 2 | 3 | 0 | 49 | 151.165 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Molecular_Solubility | 1.385 | Bitter DB |
| Mp [°C] | 168 - 172 | Acros Organics |
| Melting_Point | 168-172? | Alfa-Aesar |
| Melting_Point | 168-172° | Alfa-Aesar |
| MP | 169 | TCI |
| MP | 169 - 172 | Enamine Building Blocks |
| MP | 169-172° | Oakwood Chemical |
| MP | 169...172 | Enamine Building Blocks |
| ALOGPS_SOLUBILITY | 4.15e+00 g/l | DrugBank-approved |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 98% | Fluorochem |
| Therapy | analgesic, antipyretic | SMDC Iconix |
| UniProt Database Links | CP1A2_HUMAN; RYBP_HUMAN; SBP2_MOUSE | ChEBI |
| Patent Database Links | EP0908186; EP1382339; EP1438962; EP1493434; EP1514877; EP1518551; EP1555022; EP1576962; EP1582221; EP1600154; EP1611877; EP1614421; EP1614431; EP1629835; EP1674078; EP1676557; EP1685839; EP1686130; EP1700601; EP1710257; EP1762557; EP1780197; EP1785145; EP | ChEBI |
| H phrase | H302: Harmful if swallowed | Acros Organics |
| H phrase | H302: Harmful if swallowed; H412: Harmful to aquatic life with long lasting effects | Acros Organics |
| P phrase | P273: Avoid release to the environment | Acros Organics |
| P phrase | P273: Avoid release to the environment; P264: Wash face, hands and any exposed skin thoroughly after handling; P280: Wear protective gloves/protective clothing/eye protection/face protection; P270: Do not eat, drink or smoke when using this product | Acros Organics |
| R phrase | R22: Harmful if swallowed. | Acros Organics |
| R phrase | R22: Harmful if swallowed.; R52/53: Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment. | Acros Organics |
| Reactome Database Links | REACT_163; REACT_6765; REACT_6815 | ChEBI |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. | Acros Organics |
| S phrase | S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection.; S61: Avoid release to the environment. Refer to special instructions / safety data sheets. | Acros Organics |
| Hazard | XN: Harmful | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH1-4-E | Carbonic Anhydrase I (cluster #4 Of 12), Eukaryotic | Eukaryotes | 10000 | 0.64 | Binding ≤ 10μM |
| CAH12-4-E | Carbonic Anhydrase XII (cluster #4 Of 9), Eukaryotic | Eukaryotes | 4100 | 0.69 | Binding ≤ 10μM |
| CAH15-1-E | Carbonic Anhydrase 15 (cluster #1 Of 6), Eukaryotic | Eukaryotes | 9230 | 0.64 | Binding ≤ 10μM |
| CAH2-5-E | Carbonic Anhydrase II (cluster #5 Of 15), Eukaryotic | Eukaryotes | 6200 | 0.66 | Binding ≤ 10μM |
| CAH3-1-E | Carbonic Anhydrase III (cluster #1 Of 6), Eukaryotic | Eukaryotes | 7100 | 0.66 | Binding ≤ 10μM |
| CAH7-4-E | Carbonic Anhydrase VII (cluster #4 Of 8), Eukaryotic | Eukaryotes | 9100 | 0.64 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CAH15_MOUSE | Q99N23 | Carbonic Anhydrase 15, Mouse | 9230 | 0.64 | Binding ≤ 10μM |
| CAH1_HUMAN | P00915 | Carbonic Anhydrase I, Human | 10000 | 0.64 | Binding ≤ 10μM |
| CAH2_HUMAN | P00918 | Carbonic Anhydrase II, Human | 6200 | 0.66 | Binding ≤ 10μM |
| CAH3_HUMAN | P07451 | Carbonic Anhydrase III, Human | 7100 | 0.66 | Binding ≤ 10μM |
| CAH7_HUMAN | P43166 | Carbonic Anhydrase VII, Human | 9100 | 0.64 | Binding ≤ 10μM |
| CAH12_HUMAN | O43570 | Carbonic Anhydrase XII, Human | 4100 | 0.69 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| CYP2E1 reactions | |
| Cytosolic sulfonation of small molecules | |
| Glucuronidation |
| Description | Species |
|---|---|
| Erythrocytes take up carbon dioxide and release oxygen | |
| Erythrocytes take up oxygen and release carbon dioxide | |
| Reversible hydration of carbon dioxide |
No pre-computed analogs available. Try a structural similarity search.