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[ CAS No. 943845-23-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 943845-23-6
Chemical Structure| 943845-23-6
Chemical Structure| 943845-23-6
Structure of 943845-23-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 943845-23-6 ]

CAS No. :943845-23-6 MDL No. :MFCD22093011
Formula : C7H4N4 Boiling Point : -
Linear Structure Formula :- InChI Key :MQDKIFOOGMKSPB-UHFFFAOYSA-N
M.W : 144.13 Pubchem ID :59214223
Synonyms :

Calculated chemistry of [ 943845-23-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.7
TPSA : 53.98 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.35
Log Po/w (XLOGP3) : 0.46
Log Po/w (WLOGP) : 0.6
Log Po/w (MLOGP) : 0.39
Log Po/w (SILICOS-IT) : 0.42
Consensus Log Po/w : 0.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.63
Solubility : 3.39 mg/ml ; 0.0235 mol/l
Class : Very soluble
Log S (Ali) : -1.16
Solubility : 9.92 mg/ml ; 0.0688 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.77
Solubility : 2.42 mg/ml ; 0.0168 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.72

Safety of [ 943845-23-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 943845-23-6 ]

* 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.

  • Upstream synthesis route of [ 943845-23-6 ]
  • Downstream synthetic route of [ 943845-23-6 ]

[ 943845-23-6 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 1235991-09-9 ]
  • [ 943845-23-6 ]
Reference: [1] Patent: WO2011/79804, 2011, A1, . Location in patent: Page/Page column 34
  • 2
  • [ 356560-80-0 ]
  • [ 557-21-1 ]
  • [ 943845-23-6 ]
Reference: [1] Patent: EP2003132, 2008, A1, . Location in patent: Page/Page column 30
  • 3
  • [ 154924-17-1 ]
  • [ 943845-23-6 ]
Reference: [1] Journal of Medicinal Chemistry, 2014, vol. 57, # 18, p. 7577 - 7589
  • 4
  • [ 4214-73-7 ]
  • [ 943845-23-6 ]
Reference: [1] Patent: WO2011/79804, 2011, A1,
[2] Journal of Medicinal Chemistry, 2014, vol. 57, # 18, p. 7577 - 7589
  • 5
  • [ 943845-23-6 ]
  • [ 943894-99-3 ]
Reference: [1] Journal of Medicinal Chemistry, 2014, vol. 57, # 18, p. 7577 - 7589
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