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[ CAS No. 223376-47-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 223376-47-4
Chemical Structure| 223376-47-4
Chemical Structure| 223376-47-4
Structure of 223376-47-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 223376-47-4 ]

CAS No. :223376-47-4 MDL No. :MFCD11506115
Formula : C8H7N3O Boiling Point : -
Linear Structure Formula :- InChI Key :CZXPBOPRQAPKGX-UHFFFAOYSA-N
M.W : 161.16 Pubchem ID :44608104
Synonyms :

Calculated chemistry of [ 223376-47-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.19
TPSA : 71.77 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.6
Log Po/w (XLOGP3) : 0.52
Log Po/w (WLOGP) : 0.66
Log Po/w (MLOGP) : 0.18
Log Po/w (SILICOS-IT) : 1.14
Consensus Log Po/w : 0.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.66
Solubility : 3.56 mg/ml ; 0.0221 mol/l
Class : Very soluble
Log S (Ali) : -1.6
Solubility : 4.07 mg/ml ; 0.0252 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.49
Solubility : 0.522 mg/ml ; 0.00324 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.39

Safety of [ 223376-47-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 223376-47-4 ]

* 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 [ 223376-47-4 ]
  • Downstream synthetic route of [ 223376-47-4 ]

[ 223376-47-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 394223-02-0 ]
  • [ 223376-47-4 ]
Reference: [1] Patent: WO2011/79804, 2011, A1, . Location in patent: Page/Page column 32
[2] Patent: US2012/245178, 2012, A1, . Location in patent: Page/Page column 18
[3] Journal of Medicinal Chemistry, 2014, vol. 57, # 18, p. 7577 - 7589
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