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[ CAS No. 912846-67-4 ] {[proInfo.proName]}

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Chemical Structure| 912846-67-4
Chemical Structure| 912846-67-4
Structure of 912846-67-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 912846-67-4 ]

CAS No. :912846-67-4 MDL No. :MFCD22206990
Formula : C14H17FN2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :IVCDFWVDZIWGOZ-UHFFFAOYSA-N
M.W : 296.29 Pubchem ID :57659697
Synonyms :

Calculated chemistry of [ 912846-67-4 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 80.41
TPSA : 75.36 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.61
Log Po/w (XLOGP3) : 2.57
Log Po/w (WLOGP) : 2.91
Log Po/w (MLOGP) : 1.9
Log Po/w (SILICOS-IT) : 0.72
Consensus Log Po/w : 2.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.24
Solubility : 0.169 mg/ml ; 0.000571 mol/l
Class : Soluble
Log S (Ali) : -3.8
Solubility : 0.0469 mg/ml ; 0.000158 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.11
Solubility : 0.228 mg/ml ; 0.000769 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.55

Safety of [ 912846-67-4 ]

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 [ 912846-67-4 ]

* 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 [ 912846-67-4 ]
  • Downstream synthetic route of [ 912846-67-4 ]

[ 912846-67-4 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 912846-66-3 ]
  • [ 24424-99-5 ]
  • [ 912846-67-4 ]
Reference: [1] Patent: WO2006/108709, 2006, A1, . Location in patent: Page/Page column 51
  • 2
  • [ 912878-83-2 ]
  • [ 24424-99-5 ]
  • [ 912846-67-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 6, p. 1588 - 1592
  • 3
  • [ 912846-63-0 ]
  • [ 912846-67-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 6, p. 1588 - 1592
[2] Patent: WO2006/108709, 2006, A1,
  • 4
  • [ 912846-65-2 ]
  • [ 912846-67-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 6, p. 1588 - 1592
[2] Patent: WO2006/108709, 2006, A1,
  • 5
  • [ 912846-64-1 ]
  • [ 912846-67-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 6, p. 1588 - 1592
[2] Patent: WO2006/108709, 2006, A1,
  • 6
  • [ 1583-88-6 ]
  • [ 912846-67-4 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 6, p. 1588 - 1592
[2] Patent: WO2006/108709, 2006, A1,
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