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[ CAS No. 1408282-25-6 ] {[proInfo.proName]}

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Chemical Structure| 1408282-25-6
Chemical Structure| 1408282-25-6
Structure of 1408282-25-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1408282-25-6 ]

CAS No. :1408282-25-6 MDL No. :MFCD30478789
Formula : C20H15FN2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :FFASSIQWTSNOTM-UHFFFAOYSA-N
M.W : 366.34 Pubchem ID :71503506
Synonyms :

Calculated chemistry of [ 1408282-25-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 15
Fraction Csp3 : 0.15
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 99.11
TPSA : 79.47 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.61
Log Po/w (XLOGP3) : 2.94
Log Po/w (WLOGP) : 2.97
Log Po/w (MLOGP) : 2.52
Log Po/w (SILICOS-IT) : 4.16
Consensus Log Po/w : 3.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.04
Solubility : 0.0331 mg/ml ; 0.0000902 mol/l
Class : Moderately soluble
Log S (Ali) : -4.27
Solubility : 0.0196 mg/ml ; 0.0000536 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.58
Solubility : 0.0000964 mg/ml ; 0.000000263 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.62

Safety of [ 1408282-25-6 ]

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 [ 1408282-25-6 ]

* 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 [ 1408282-25-6 ]
  • Downstream synthetic route of [ 1408282-25-6 ]

[ 1408282-25-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1408282-25-6 ]
  • [ 283173-50-2 ]
Reference: [1] Organic Process Research and Development, 2012, vol. 16, # 12, p. 1897 - 1904
[2] Organic Process Research and Development, 2012, vol. 16, # 12, p. 1897 - 1904
  • 2
  • [ 1408282-25-6 ]
  • [ 283173-80-8 ]
Reference: [1] Organic Process Research and Development, 2012, vol. 16, # 12, p. 1897 - 1904
  • 3
  • [ 1408282-25-6 ]
  • [ 1408282-26-7 ]
Reference: [1] Organic Process Research and Development, 2012, vol. 16, # 12, p. 1897 - 1904
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