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[ CAS No. 1352625-28-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1352625-28-5
Chemical Structure| 1352625-28-5
Chemical Structure| 1352625-28-5
Structure of 1352625-28-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1352625-28-5 ]

CAS No. :1352625-28-5 MDL No. :MFCD32695790
Formula : C10H9FN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :UZVPCYGCZYJTBI-UHFFFAOYSA-N
M.W :208.19 Pubchem ID :66980435
Synonyms :

Calculated chemistry of [ 1352625-28-5 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.2
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 51.24
TPSA : 43.6 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) : -6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.28
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 2.07
Log Po/w (MLOGP) : 2.03
Log Po/w (SILICOS-IT) : 1.51
Consensus Log Po/w : 1.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.25
Solubility : 1.18 mg/ml ; 0.00567 mol/l
Class : Soluble
Log S (Ali) : -1.9
Solubility : 2.63 mg/ml ; 0.0126 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.85
Solubility : 0.293 mg/ml ; 0.00141 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.0

Safety of [ 1352625-28-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1352625-28-5 ]

* 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 [ 1352625-28-5 ]
  • Downstream synthetic route of [ 1352625-28-5 ]

[ 1352625-28-5 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1352625-28-5 ]
  • [ 1352625-33-2 ]
Reference: [1] Patent: WO2012/45729, 2012, A1, . Location in patent: Page/Page column 28
  • 2
  • [ 623-47-2 ]
  • [ 1352625-28-5 ]
  • [ 1352625-27-4 ]
Reference: [1] Patent: WO2012/45729, 2012, A1, . Location in patent: Page/Page column 27
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