| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 10th, 2004 | 23 | Yes |
Popular Name: Phenylbutazone Phenylbutazone
Find On: PubMed — Wikipedia — Google
CAS Numbers: 129-18-0 , 17449-96-6 , 50-33-9 , 60104-29-2 , [129-18-0] , [50-33-9] , [60104-29-2]
1,2-Diphenyl-2,3-dioxo-4-N-butylpyrazoline
1,2-Diphenyl-3,5-dioxo-4-butylpyrazolidine
1,2-diphenyl-3,5-dioxo-4-n-butylpyrazoline
1,2-Diphenyl-4-butyl-3,5-dioxopyrazolidine
1,2-Diphenyl-4-butyl-3,5-pyrazolidinedione
129-18-0; Ambene (TN); D08364; Phenylbutazone sodium
3,5-Dioxe-4 buty-1, diphenyl-pyrazolidine
3,5-Dioxo-1,2-diphenyl-4-n-butyl-pyrazolidin
3,5-Dioxo-1,2-diphenyl-4-N-butylpyrazolidine
3,5-dioxo-4-butyl-1-diphenyl-pyrazolidine
3,5-Pyrazolidinedione, 4-butyl-1,2-diphenyl-
4-Butyl-1,2 -diphenyl-3,5-dioxo pyrazolidine
4-Butyl-1,2-diphenyl-3,5-dioxo pyrazolidine
4-Butyl-1,2-diphenyl-3,5-dioxopyrazolidine
4-Butyl-1,2-diphenyl-3,5-pyrazolidinedione
4-BUTYL-1,2-DIPHENYL-3,5-PYRAZOLIDINEDIONE SODIUM
4-Butyl-1,2-diphenyl-pyrazolidine-3,5-dione
4-butyl-1,2-diphenylpyrazolidine-3,5-dione
4-n-Butyl-1,2-diphenyl-3,5-pyrazolidinedione
50-33-9; Azolid (TN); D00510; Phenylbutazone (JP16/USP/INN)
50-33-9; C07440; Phenbutazone; Phenylbutazone
60104-29-2; Clofezone (JAN/INN); D07263
Bute, Butazolidin, Butatron, Phenylbutazone
fenilbutazona; phenylbutazone; phenylbutazonum
Phenbutazone Sodium Glycerate (USAN)
Phenylbutazone (Butazolidin, Butatron)
| 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) | 4.15 | 8.6 | -52.69 | 0 | 4 | -1 | 50 | 307.373 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.44e-01 g/l | DrugBank-approved |
| Mp [°C] | 104 - 107 | Acros Organics |
| Melting_Point | 105-108? | Alfa-Aesar |
| Melting_Point | 105-108° | Alfa-Aesar |
| MP | 106 | TCI |
| MP | 106 - 108 | Enamine Building Blocks |
| MP | 106...108 | Enamine Building Blocks |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95% | Fluorochem |
| Purity | >98% | APIChem |
| biological_use | Analgesic | IBScreen Bioactives IBScreen Bioactives |
| Therapy | Anti-inflammatory; substrate for prostaglandin peroxidase | SMDC Iconix |
| therap | antiinflammatory | MicroSource Spectrum |
| biological_use | Antiinflammatory, esp. antirheumatic | IBScreen Bioactives |
| biological_use | Antipyretic | IBScreen Bioactives |
| Target | COX | Selleck Chemicals |
| H phrase | H315: Causes skin irritation | Acros Organics |
| H phrase | H315: Causes skin irritation; H302: Harmful if swallowed; H335: May cause respiratory irritation; H312: Harmful in contact with skin; H319: Causes serious eye irritation; H332: Harmful if inhaled | Acros Organics |
| Target | Others | Selleck Chemicals |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection | Acros Organics |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/p | Acros Organics |
| mechanism | Prostaglandin antagonist | IBScreen Bioactives |
| R phrase | R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. | Acros Organics |
| R phrase | R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. | Acros Organics |
| Indications | rheumatoid arthritis, osteoarthritis | KeyOrganics Bioactives |
| 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.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. | Acros Organics |
| biological_use | Use limited due to toxicity | IBScreen Bioactives |
| Hazard | XN: Harmful | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH1-3-E | Cyclooxygenase-1 (cluster #3 Of 6), Eukaryotic | Eukaryotes | 3000 | 0.34 | Binding ≤ 10μM |
| PGH2-3-E | Cyclooxygenase-2 (cluster #3 Of 8), Eukaryotic | Eukaryotes | 10000 | 0.30 | Binding ≤ 10μM |
| Q8SPQ9-1-E | Cyclooxygenase-2 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 3790 | 0.33 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| PGH1_HUMAN | P23219 | Cyclooxygenase-1, Human | 10000 | 0.30 | Binding ≤ 10μM |
| Q8SPQ9_CANFA | Q8SPQ9 | Cyclooxygenase-2, Canine | 3790 | 0.33 | Binding ≤ 10μM |
| PGH2_SHEEP | P79208 | Cyclooxygenase-2, Sheep | 10000 | 0.30 | Binding ≤ 10μM |
| Description | Species |
|---|---|
| COX reactions | |
| Nicotinamide salvaging | |
| Synthesis of 15-eicosatetraenoic acid derivatives | |
| Synthesis of Prostaglandins (PG) and Thromboxanes (TX) |
