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[ CAS No. 1368819-46-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1368819-46-8
Chemical Structure| 1368819-46-8
Chemical Structure| 1368819-46-8
Structure of 1368819-46-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1368819-46-8 ]

CAS No. :1368819-46-8 MDL No. :MFCD21997471
Formula : C10H9N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :ATRRAGXPNKDBRA-UHFFFAOYSA-N
M.W : 203.20 Pubchem ID :68289587
Synonyms :

Calculated chemistry of [ 1368819-46-8 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.1
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.28
TPSA : 68.01 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) : -6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.48
Log Po/w (XLOGP3) : 1.59
Log Po/w (WLOGP) : 1.27
Log Po/w (MLOGP) : 1.28
Log Po/w (SILICOS-IT) : 0.81
Consensus Log Po/w : 1.29

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.51
Solubility : 0.625 mg/ml ; 0.00307 mol/l
Class : Soluble
Log S (Ali) : -2.63
Solubility : 0.477 mg/ml ; 0.00235 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.32
Solubility : 0.97 mg/ml ; 0.00478 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 1368819-46-8 ]

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 [ 1368819-46-8 ]

* 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 [ 1368819-46-8 ]
  • Downstream synthetic route of [ 1368819-46-8 ]

[ 1368819-46-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 17672-27-4 ]
  • [ 34049-20-2 ]
  • [ 1368819-46-8 ]
Reference: [1] Patent: WO2012/123449, 2012, A1, . Location in patent: Page/Page column 85
  • 2
  • [ 17672-27-4 ]
  • [ 1368819-46-8 ]
Reference: [1] Patent: US2013/65906, 2013, A1,
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