Ibuprofen - Moligand™, ≥98%(GC) , Channel blocker of ASIC1;Inhibitor of COX-1;Inhibitor of COX-2;Agonist of Peroxisome proliferator-activated receptor-γ;Inhibitor of SMCT1, CAS No.15687-27-1, Channel blocker of ASIC1;Inhibitor of COX-1;Inhibitor of COX-2;Agonist of Peroxisome proliferator-activated receptor-γ;Inhibitor of SMCT1

CAS: 15687-27-1 Cat. No.: I129291 Formule: C₁₃H₁₈O₂ Poids moléculaire: 206.28 Numéro CE: 239-784-6

QUALITÉ & PURETÉ Moligand™, ≥98%(GC)

Synonyms

Lamidon | Nobgen | Roidenin | Brufen | Andran | Medipren | Nuprin | Haltran | Advil | Ebufac | Trendar | Nurofen | Butylenin | Ibuprocin | Ibumetin | ibuprofen | 2-(4-Isobutylphenyl)propanoic acid | Adran | Mynosedin | Liptan | Anflagen | Epobron | Nobfen

Storage

Room temperature

Shipped In

Normal

Vue d’ensemble

Ibuprofen is a commonly used nonsteroidal anti-inflammatory drug (NSAID) known for its pain-relieving, anti-inflammatory, and fever-reducing properties. It can hinder the effectiveness of various antihypertensive medications, including β-adrenergic blockers, angiotensin-converting enzyme inhibitors, angiotensin receptor blockers, and diuretics. Ibuprofen exists in an unbound state in cerebrospinal fluid and is accumulated in the synovial fluid of inflamed joints in arthritis patients.

Spécifications

Synonymes

Lamidon | Nobgen | Roidenin | Brufen | Andran | Medipren | Nuprin | Haltran | Advil | Ebufac | Trendar | Nurofen | Butylenin | Ibuprocin | Ibumetin | ibuprofen | 2-(4-Isobutylphenyl)propanoic acid | Adran | Mynosedin | Liptan | Anflagen | Epobron | Nobfen

Spécifications et pureté

Moligand™, ≥98%(GC)

Mécanismes biochimiques et physiologiques

Cyclooxygenase (COX) inhibitor that has greater activity against COX-1 than against COX-2.A nonsteroidal anti-inflammatory drug (NSAID). Non-selective inhibitor of COX-1 and COX-2 (IC 50 values are 12 and 80 µM respectively). Inhibits thromboxane B2 relea

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Grade

Moligand™

Type d'action

AGONIST, CHANNEL BLOCKER, INHIBITOR

Mécanisme d'action

Channel blocker of ASIC1;Inhibitor of COX-1;Inhibitor of COX-2;Agonist of Peroxisome proliferator-activated receptor-γ;Inhibitor of SMCT1

Note

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Refer to SDS for further information Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Pureté

≥98%(GC)

Propriétés du produit

ALogP

3.5

Noms et identifiants

Pubchem Sid

488179781

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488179781

Sourires canoniques

CC(C)CC1=CC=C(C=C1)C(C)C(=O)O

IUPAC Name

2-[4-(2-methylpropyl)phenyl]propanoic acid

InChIKey

HEFNNWSXXWATRW-UHFFFAOYSA-N

INCHI

1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)

Isomères SMILES

CC(C)CC1=CC=C(C=C1)C(C)C(=O)O

WGK Allemagne

3

RTECS

MU6640000

CAS alternatif

31121-93-4

Poids moléculaire

206.28

Reaxy-Rn

2049713

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2049713&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Monocyclic monoterpenoids Aromatic monoterpenoids Phenylpropanes Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-phenylpropanoic-acid - P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Monoterpenoid - Phenylpropane - Monocyclic benzene moiety - Benzenoid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• External Descriptors: monocarboxylic acid

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Cibles associées (humaines)

SLC5A8 Tchem Sodium-coupled monocarboxylate transporter 1 (1 Activities)

Discover Target: SLC5A8

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PTGS1 Tclin Prostaglandin G/H synthase 1 (3 Activities)

Discover Target: PTGS1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PTGS2 Tclin Prostaglandin G/H synthase 2 (2 Activities)

Discover Target: PTGS2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

ASIC1 Tchem Acid-sensing ion channel 1 (1 Activities)

Discover Target: ASIC1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PPARG Tclin Peroxisome proliferator-activated receptor gamma (0 Activities)

Discover Target: PPARG

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PDE5A Tclin Phosphodiesterase 5A (5113 Activities)

Discover Target: PDE5A

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DHFR Tclin Dihydrofolate reductase (3072 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

F2 Tclin Thrombin (11687 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA2 Tclin Carbonic anhydrase II (17698 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ESR1 Tclin Estrogen receptor alpha (17718 Activities)

Discover Target: ESR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HMGCR Tclin HMG-CoA reductase (2475 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

INSR Tclin Insulin receptor (5558 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PGR Tclin Progesterone receptor (8562 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

AR Tclin Androgen Receptor (11781 Activities)

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RARA Tclin Retinoic acid receptor alpha (1324 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ACE Tclin Angiotensin-converting enzyme (1423 Activities)

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DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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GABRA1 Tclin GABA receptor alpha-1 subunit (399 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAOA Tclin Monoamine oxidase A (11911 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

DRD4 Tchem Dopamine D4 receptor (7907 Activities)

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ACHE Tclin Acetylcholinesterase (18204 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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HRH2 Tclin Histamine H2 receptor (5428 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ADRA1D Tclin Alpha-1d adrenergic receptor (4171 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MAOB Tclin Monoamine oxidase B (8835 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR1B Tclin Serotonin 1b (5-HT1b) receptor (2801 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

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AVPR2 Tclin Vasopressin V2 receptor (2912 Activities)

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ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

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AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

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CALCR Tclin Calcitonin receptor (2215 Activities)

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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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CRHR1 Tclin Corticotropin releasing factor receptor 1 (2996 Activities)

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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

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PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)

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HRH1 Tclin Histamine H1 receptor (7573 Activities)

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ADRA1B Tclin Alpha-1b adrenergic receptor (2912 Activities)

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OPRM1 Tclin Mu opioid receptor (19785 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

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AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)

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OPRD1 Tclin Delta opioid receptor (15096 Activities)

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P2rx2 P2X purinoceptor 2 (106 Activities)

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Htr7 Serotonin 7 (5-HT7) receptor (19 Activities)

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Agtr2 Angiotensin II type 2 (AT-2) receptor (803 Activities)

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Mc4r Melanocortin receptor 4 (1205 Activities)

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Ltc4s Leukotriene C4 synthase (1 Activities)

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Sigmar1 Sigma opioid receptor (160 Activities)

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Npy1r Neuropeptide Y receptor type 1 (8 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PTGES Prostaglandin E synthase (10 Activities)

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Cckar Cholecystokinin A receptor (90 Activities)

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Ntsr1 Neurotensin receptor 1 (48 Activities)

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Pde4d Phosphodiesterase 4D (4 Activities)

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Bdkrb1 Bradykinin B1 receptor (77 Activities)

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Abcc1 Multidrug resistance-associated protein 1 (42 Activities)

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Abcb1b P-glycoprotein 1 (174 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nos2 Nitric oxide synthase, inducible (3573 Activities)

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Mapk1 MAP kinase ERK2 (650 Activities)

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Hdac6 Histone deacetylase 6 (222 Activities)

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Faah Anandamide amidohydrolase (3907 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mmp9 Matrix metalloproteinase 9 (38 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Ptgds Prostaglandin-H2 D-isomerase (67 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Streptococcus pneumoniae (31063 Activities)

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Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Mycobacterium tuberculosis (203094 Activities)

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Pneumocystis carinii (749 Activities)

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Saccharomyces cerevisiae (19171 Activities)

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Meyerozyma guilliermondii (575 Activities)

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Leishmania infantum (5912 Activities)

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Trypanosoma brucei (78846 Activities)

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Trypanosoma brucei brucei (13300 Activities)

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Entamoeba histolytica (2676 Activities)

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Cryptosporidium parvum (1150 Activities)

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Plasmodium falciparum (966862 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Nakaseomyces glabratus (9108 Activities)

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Leishmania amazonensis (3813 Activities)

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Leishmania donovani (89745 Activities)

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Leishmania major (2877 Activities)

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Leishmania mexicana (936 Activities)

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Trypanosoma cruzi (99888 Activities)

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Trichomonas vaginalis (2376 Activities)

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Toxoplasma gondii (4585 Activities)

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Cavia porcellus (23802 Activities)

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Sus scrofa (849 Activities)

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Oryctolagus cuniculus (11301 Activities)

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Mus musculus (284745 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in ethanol (25 mg/ml), chloroform (1:1), ether (1:2), acetone (1:1.5), aqueous solutions of alkali hydroxides and carbonates, dichloromethane, methanol (50 mg/ml), and ethyl acetate. Insoluble in water.
• Point d'ébullition (°C): 157°C/4mmHg
• Point de fusion (°C): 75-78℃
• Poids moléculaire: 206.280 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 206.131 Da
• Monoisotopic Mass: 206.131 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 203.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1