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[ CAS No. 138907-73-0 ] {[proInfo.proName]}

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Chemical Structure| 138907-73-0
Chemical Structure| 138907-73-0
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Product Details of [ 138907-73-0 ]

CAS No. :138907-73-0 MDL No. :MFCD16036989
Formula : C12H11FN2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :MEUROLLIWZOVNK-UHFFFAOYSA-N
M.W : 234.23 Pubchem ID :14994516
Synonyms :

Calculated chemistry of [ 138907-73-0 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.17
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.61
TPSA : 44.12 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) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.7
Log Po/w (XLOGP3) : 2.21
Log Po/w (WLOGP) : 2.61
Log Po/w (MLOGP) : 2.28
Log Po/w (SILICOS-IT) : 2.11
Consensus Log Po/w : 2.38

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.9
Solubility : 0.295 mg/ml ; 0.00126 mol/l
Class : Soluble
Log S (Ali) : -2.77
Solubility : 0.397 mg/ml ; 0.00169 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.69
Solubility : 0.0473 mg/ml ; 0.000202 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.92

Safety of [ 138907-73-0 ]

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 [ 138907-73-0 ]

* 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 [ 138907-73-0 ]
  • Downstream synthetic route of [ 138907-73-0 ]

[ 138907-73-0 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 138907-68-3 ]
  • [ 138907-73-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2010, vol. 53, # 2, p. 855 - 866
[2] Patent: US5064851, 1991, A,
[3] Patent: EP1176140, 2002, A1, . Location in patent: Page 46
  • 2
  • [ 37622-90-5 ]
  • [ 352-34-1 ]
  • [ 138907-73-0 ]
Reference: [1] Patent: WO2008/138876, 2008, A1, . Location in patent: Page/Page column 65
  • 3
  • [ 623-47-2 ]
  • [ 5352-95-4 ]
  • [ 138907-73-0 ]
Reference: [1] Chemistry - A European Journal, 2015, vol. 21, # 8, p. 3257 - 3263
  • 4
  • [ 80370-42-9 ]
  • [ 371-14-2 ]
  • [ 138907-73-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1993, vol. 30, # 4, p. 997 - 1002
  • 5
  • [ 371-14-2 ]
  • [ 138907-73-0 ]
Reference: [1] Patent: EP1176140, 2002, A1,
  • 6
  • [ 94-05-3 ]
  • [ 138907-73-0 ]
Reference: [1] Patent: EP1176140, 2002, A1,
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