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[ CAS No. 925179-02-8 ] {[proInfo.proName]}

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Chemical Structure| 925179-02-8
Chemical Structure| 925179-02-8
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Product Details of [ 925179-02-8 ]

CAS No. :925179-02-8 MDL No. :MFCD03420211
Formula : C5H4F2N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :IUAGBSGAPCSVAE-UHFFFAOYSA-N
M.W : 162.09 Pubchem ID :3154178
Synonyms :

Calculated chemistry of [ 925179-02-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 30.55
TPSA : 55.12 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) : -6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.78
Log Po/w (XLOGP3) : 0.95
Log Po/w (WLOGP) : 1.49
Log Po/w (MLOGP) : 0.25
Log Po/w (SILICOS-IT) : 0.23
Consensus Log Po/w : 0.74

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -1.65
Solubility : 3.65 mg/ml ; 0.0225 mol/l
Class : Very soluble
Log S (Ali) : -1.69
Solubility : 3.28 mg/ml ; 0.0202 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.38
Solubility : 67.6 mg/ml ; 0.417 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 925179-02-8 ]

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 [ 925179-02-8 ]

* 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 [ 925179-02-8 ]
  • Downstream synthetic route of [ 925179-02-8 ]

[ 925179-02-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 925179-02-8 ]
  • [ 1310350-99-2 ]
Reference: [1] Patent: US2011/144097, 2011, A1,
[2] Patent: WO2011/69934, 2011, A1,
[3] Patent: US2012/258962, 2012, A1,
[4] Patent: US2012/35195, 2012, A1,
[5] Patent: WO2012/19966, 2012, A1,
[6] Patent: WO2012/98064, 2012, A1,
[7] Patent: US2012/184540, 2012, A1,
[8] Patent: US2012/238548, 2012, A1,
[9] Patent: WO2012/126791, 2012, A1,
[10] Patent: US2012/258962, 2012, A1,
[11] Patent: WO2012/139993, 2012, A1,
[12] Patent: WO2012/156284, 2012, A1,
[13] Patent: US2012/295900, 2012, A1,
[14] Journal of Medicinal Chemistry, 2013, vol. 56, # 10, p. 3980 - 3995
[15] Patent: WO2011/138293, 2011, A1,
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