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[ CAS No. 59-87-0 ] {[proInfo.proName]}

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Chemical Structure| 59-87-0
Chemical Structure| 59-87-0
Structure of 59-87-0 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Boyao Zhang ; George-Eugen Maftei ; Bartosz Bartmanski , et al. DOI:

Abstract: Organic carcinogens, in particular DNA-reactive compounds, contribute to the irreversible initiation step of tumorigenesis through introduction of genomic instability. Although carcinogen bioactivation and detoxification by human enzymes has been extensively studied, carcinogen biotransformation by human-associated bacteria, the microbiota, has not yet been systematically investigated. We tested the biotransformation of 68 mutagenic carcinogens by 34 bacterial species representative for the upper and lower human gastrointestinal tract and found that the majority (41) of the tested carcinogens undergo bacterial biotransformation. To assess the functional consequences of microbial carcinogen metabolism, we developed a pipeline to couple gut bacterial carcinogen biotransformation assays with Ames mutagenicity testing and liver biotransformation experiments. This revealed a bidirectional crosstalk between gut microbiota and host carcinogen metabolism, which we validated in gnotobiotic mouse models. Overall, the systematic assessment of gut microbiota carcinogen biotransformation and its interplay with host metabolism highlights the gut microbiome as an important modulator of exposome-induced tumorigenesis.

Purchased from AmBeed: ; ; ; ; ; 117-39-5 ; ; ; ; 62-44-2 ; ; ; ; ; ; ; ; ; ; ; 101-61-1 ; ; ; ; ; ; 90-94-8 ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ; ;

Product Details of [ 59-87-0 ]

CAS No. :59-87-0 MDL No. :MFCD00003225
Formula : C6H6N4O4 Boiling Point : -
Linear Structure Formula :(O2NC4H2OCHNNHCONH2) InChI Key :IAIWVQXQOWNYOU-FPYGCLRLSA-N
M.W : 198.14 Pubchem ID :5447130
Synonyms :
Nitrofural;Furacilin;Dermofural;NSC 44009;NSC 2100;NSC 1602
Chemical Name :2-((5-Nitrofuran-2-yl)methylene)hydrazinecarboxamide

Calculated chemistry of [ 59-87-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 47.09
TPSA : 126.44 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.41
Log Po/w (XLOGP3) : 0.23
Log Po/w (WLOGP) : 0.19
Log Po/w (MLOGP) : -0.92
Log Po/w (SILICOS-IT) : -2.02
Consensus Log Po/w : -0.59

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.21
Solubility : 12.1 mg/ml ; 0.0611 mol/l
Class : Very soluble
Log S (Ali) : -2.45
Solubility : 0.711 mg/ml ; 0.00359 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.73
Solubility : 36.7 mg/ml ; 0.185 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.07

Safety of [ 59-87-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P202-P273-P280-P301+P312-P302+P352-P308+P313 UN#:N/A
Hazard Statements:H302-H317-H341-H351-H361-H373-H412 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 59-87-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 59-87-0 ]

[ 59-87-0 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 92-55-7 ]
  • [ 563-41-7 ]
  • [ 59-87-0 ]
  • 2
  • [ 92-55-7 ]
  • [ 4426-72-6 ]
  • [ 59-87-0 ]
  • 3
  • [ 92-55-7 ]
  • [ 110-20-3 ]
  • [ 59-87-0 ]
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Technical Information

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[ 59-87-0 ]

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Reason: Stable Isotope

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