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[ CAS No. 1223001-51-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1223001-51-1
Chemical Structure| 1223001-51-1
Structure of 1223001-51-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1223001-51-1 ]

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Product Details of [ 1223001-51-1 ]

CAS No. :1223001-51-1 MDL No. :MFCD18782652
Formula : C24H15F3N4O Boiling Point : -
Linear Structure Formula :- InChI Key :GUXXEUUYCAYESJ-UHFFFAOYSA-N
M.W : 432.40 Pubchem ID :51358113
Synonyms :

Calculated chemistry of [ 1223001-51-1 ]

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 26
Fraction Csp3 : 0.04
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 117.48
TPSA : 73.8 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.56
Log Po/w (XLOGP3) : 4.44
Log Po/w (WLOGP) : 6.36
Log Po/w (MLOGP) : 3.99
Log Po/w (SILICOS-IT) : 4.8
Consensus Log Po/w : 4.43

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.72
Solubility : 0.000821 mg/ml ; 0.0000019 mol/l
Class : Moderately soluble
Log S (Ali) : -5.71
Solubility : 0.000846 mg/ml ; 0.00000196 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -9.17
Solubility : 0.000000294 mg/ml ; 0.0000000007 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.91

Safety of [ 1223001-51-1 ]

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 [ 1223001-51-1 ]

* 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 [ 1223001-51-1 ]
  • Downstream synthetic route of [ 1223001-51-1 ]

[ 1223001-51-1 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 827614-64-2 ]
  • [ 98-16-8 ]
  • [ 1223001-51-1 ]
Reference: [1] ACS Combinatorial Science, 2017, vol. 19, # 12, p. 748 - 754
  • 2
  • [ 29124-56-9 ]
  • [ 1223001-51-1 ]
Reference: [1] ACS Combinatorial Science, 2017, vol. 19, # 12, p. 748 - 754
  • 3
  • [ 106-40-1 ]
  • [ 1223001-51-1 ]
Reference: [1] Molecules, 2018, vol. 23, # 5,
  • 4
  • [ 101937-44-4 ]
  • [ 1223001-51-1 ]
Reference: [1] Molecules, 2018, vol. 23, # 5,
  • 5
  • [ 206257-39-8 ]
  • [ 1223001-51-1 ]
Reference: [1] Molecules, 2018, vol. 23, # 5,
  • 6
  • [ 449197-54-0 ]
  • [ 1223001-51-1 ]
Reference: [1] Molecules, 2018, vol. 23, # 5,
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