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[ CAS No. 944470-56-8 ] {[proInfo.proName]}

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Chemical Structure| 944470-56-8
Chemical Structure| 944470-56-8
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Product Details of [ 944470-56-8 ]

CAS No. :944470-56-8 MDL No. :MFCD28359279
Formula : C14H20FNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :HFOFNJNYQFXYDX-LBPRGKRZSA-N
M.W : 269.31 Pubchem ID :58282810
Synonyms :

Calculated chemistry of [ 944470-56-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 70.69
TPSA : 58.56 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.87
Log Po/w (XLOGP3) : 2.37
Log Po/w (WLOGP) : 2.67
Log Po/w (MLOGP) : 2.47
Log Po/w (SILICOS-IT) : 2.51
Consensus Log Po/w : 2.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.77
Solubility : 0.453 mg/ml ; 0.00168 mol/l
Class : Soluble
Log S (Ali) : -3.24
Solubility : 0.155 mg/ml ; 0.000575 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.91
Solubility : 0.033 mg/ml ; 0.000122 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.87

Safety of [ 944470-56-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330 UN#:N/A
Hazard Statements:H302-H315-H320-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 944470-56-8 ]

* 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 [ 944470-56-8 ]
  • Downstream synthetic route of [ 944470-56-8 ]

[ 944470-56-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 944470-56-8 ]
  • [ 1047644-62-1 ]
Reference: [1] Drugs of the Future, 2014, vol. 39, # 8, p. 541 - 546
  • 2
  • [ 136918-14-4 ]
  • [ 944470-56-8 ]
  • [ 1201923-48-9 ]
Reference: [1] Patent: WO2009/158371, 2009, A1, . Location in patent: Page/Page column 33; 34
[2] Patent: WO2009/158372, 2009, A1, . Location in patent: Page/Page column 30
[3] Patent: US2013/96144, 2013, A1, . Location in patent: Paragraph 0248-0250
[4] Drugs of the Future, 2014, vol. 39, # 8, p. 541 - 546
[5] Patent: WO2009/158374, 2009, A2, . Location in patent: Page/Page column 29; 30
  • 3
  • [ 944470-56-8 ]
  • [ 1202237-87-3 ]
Reference: [1] Patent: US2013/96144, 2013, A1,
[2] Patent: WO2009/158371, 2009, A1,
[3] Patent: WO2009/158372, 2009, A1,
[4] Patent: WO2009/158374, 2009, A2,
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