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[ CAS No. 745833-23-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 745833-23-2
Chemical Structure| 745833-23-2
Structure of 745833-23-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 745833-23-2 ]

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Product Details of [ 745833-23-2 ]

CAS No. :745833-23-2 MDL No. :
Formula : C19H12F4N4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FYSRKRZDBHOFAY-UHFFFAOYSA-N
M.W : 404.32 Pubchem ID :10341154
Synonyms :

Calculated chemistry of [ 745833-23-2 ]

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.0
Num. rotatable bonds : 5
Num. H-bond acceptors : 7.0
Num. H-bond donors : 2.0
Molar Refractivity : 95.34
TPSA : 102.31 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) : -7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.13
Log Po/w (XLOGP3) : 2.47
Log Po/w (WLOGP) : 5.3
Log Po/w (MLOGP) : 3.44
Log Po/w (SILICOS-IT) : 3.22
Consensus Log Po/w : 3.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.03
Solubility : 0.0375 mg/ml ; 0.0000929 mol/l
Class : Moderately soluble
Log S (Ali) : -4.26
Solubility : 0.0221 mg/ml ; 0.0000546 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.61
Solubility : 0.000099 mg/ml ; 0.000000245 mol/l
Class : Poorly soluble

Medicinal Chemistry

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

Safety of [ 745833-23-2 ]

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 [ 745833-23-2 ]

* 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 [ 745833-23-2 ]
  • Downstream synthetic route of [ 745833-23-2 ]

[ 745833-23-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 32315-10-9 ]
  • [ 745833-23-2 ]
Reference: [1] Patent: WO2010/93889, 2010, A2, . Location in patent: Page/Page column 54-55
[2] Patent: WO2010/93890, 2010, A2, . Location in patent: Page/Page column 26
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