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[ CAS No. 1351761-44-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1351761-44-8
Chemical Structure| 1351761-44-8
Structure of 1351761-44-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1351761-44-8 ]

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Product Details of [ 1351761-44-8 ]

CAS No. :1351761-44-8 MDL No. :MFCD25977005
Formula : C19H21F4N5O3 Boiling Point : -
Linear Structure Formula :- InChI Key :XCFLWTZSJYBCPF-UHFFFAOYSA-N
M.W : 443.40 Pubchem ID :58539171
Synonyms :

Calculated chemistry of [ 1351761-44-8 ]

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.42
Num. rotatable bonds : 8
Num. H-bond acceptors : 9.0
Num. H-bond donors : 2.0
Molar Refractivity : 107.54
TPSA : 88.61 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.72
Log Po/w (XLOGP3) : 2.8
Log Po/w (WLOGP) : 4.29
Log Po/w (MLOGP) : 1.88
Log Po/w (SILICOS-IT) : 3.1
Consensus Log Po/w : 3.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.11
Solubility : 0.0343 mg/ml ; 0.0000774 mol/l
Class : Moderately soluble
Log S (Ali) : -4.32
Solubility : 0.0213 mg/ml ; 0.0000481 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.38
Solubility : 0.000187 mg/ml ; 0.000000422 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.25

Safety of [ 1351761-44-8 ]

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 [ 1351761-44-8 ]

* 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 [ 1351761-44-8 ]
  • Downstream synthetic route of [ 1351761-44-8 ]

[ 1351761-44-8 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 110-91-8 ]
  • [ 1401423-43-5 ]
  • [ 1351761-44-8 ]
Reference: [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 22, p. 9416 - 9433
  • 2
  • [ 1093847-73-4 ]
  • [ 1351761-44-8 ]
Reference: [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 22, p. 9416 - 9433
  • 3
  • [ 1374829-47-6 ]
  • [ 1351761-44-8 ]
Reference: [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 22, p. 9416 - 9433
  • 4
  • [ 1001346-91-3 ]
  • [ 1351761-44-8 ]
Reference: [1] Journal of Medicinal Chemistry, 2012, vol. 55, # 22, p. 9416 - 9433
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