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[ CAS No. 1159186-56-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1159186-56-7
Chemical Structure| 1159186-56-7
Chemical Structure| 1159186-56-7
Structure of 1159186-56-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1159186-56-7 ]

CAS No. :1159186-56-7 MDL No. :MFCD27923603
Formula : C7H5BrF2O Boiling Point : -
Linear Structure Formula :- InChI Key :MHTYZAZJJICWHX-UHFFFAOYSA-N
M.W : 223.02 Pubchem ID :66657412
Synonyms :

Calculated chemistry of [ 1159186-56-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 40.19
TPSA : 20.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.95
Log Po/w (XLOGP3) : 1.93
Log Po/w (WLOGP) : 2.91
Log Po/w (MLOGP) : 3.15
Log Po/w (SILICOS-IT) : 3.2
Consensus Log Po/w : 2.63

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.78
Solubility : 0.373 mg/ml ; 0.00167 mol/l
Class : Soluble
Log S (Ali) : -1.98
Solubility : 2.34 mg/ml ; 0.0105 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.65
Solubility : 0.0505 mg/ml ; 0.000226 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.58

Safety of [ 1159186-56-7 ]

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 [ 1159186-56-7 ]

* 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 [ 1159186-56-7 ]
  • Downstream synthetic route of [ 1159186-56-7 ]

[ 1159186-56-7 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 112279-64-8 ]
  • [ 1159186-56-7 ]
Reference: [1] Patent: WO2009/69044, 2009, A1, . Location in patent: Page/Page column 92
[2] Patent: WO2013/17479, 2013, A1, . Location in patent: Page/Page column 47
  • 2
  • [ 112279-62-6 ]
  • [ 1159186-56-7 ]
Reference: [1] Patent: WO2013/17479, 2013, A1,
  • 3
  • [ 112279-63-7 ]
  • [ 1159186-56-7 ]
Reference: [1] Patent: WO2013/17479, 2013, A1,
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