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[ CAS No. 934240-59-2 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 934240-59-2
Chemical Structure| 934240-59-2
Chemical Structure| 934240-59-2
Structure of 934240-59-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 934240-59-2 ]

CAS No. :934240-59-2 MDL No. :MFCD07782681
Formula : C13H10BrFO Boiling Point : -
Linear Structure Formula :- InChI Key :XXRRODGDWJXPRI-UHFFFAOYSA-N
M.W : 281.12 Pubchem ID :22630252
Synonyms :

Calculated chemistry of [ 934240-59-2 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 65.08
TPSA : 9.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.06
Log Po/w (XLOGP3) : 4.18
Log Po/w (WLOGP) : 4.44
Log Po/w (MLOGP) : 4.4
Log Po/w (SILICOS-IT) : 4.47
Consensus Log Po/w : 4.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.57
Solubility : 0.00751 mg/ml ; 0.0000267 mol/l
Class : Moderately soluble
Log S (Ali) : -4.08
Solubility : 0.0232 mg/ml ; 0.0000827 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.19
Solubility : 0.000182 mg/ml ; 0.000000649 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 934240-59-2 ]

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 [ 934240-59-2 ]

* 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 [ 934240-59-2 ]
  • Downstream synthetic route of [ 934240-59-2 ]

[ 934240-59-2 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 446-48-0 ]
  • [ 106-41-2 ]
  • [ 934240-59-2 ]
Reference: [1] Patent: WO2007/42239, 2007, A1, . Location in patent: Page/Page column 39
[2] Patent: WO2008/90114, 2008, A1, . Location in patent: Page/Page column 26
[3] Patent: WO2008/122546, 2008, A1, . Location in patent: Page/Page column 33-34
  • 2
  • [ 106-41-2 ]
  • [ 100-39-0 ]
  • [ 934240-59-2 ]
Reference: [1] Patent: WO2008/90114, 2008, A1, . Location in patent: Page/Page column 25-26
[2] Patent: WO2007/42240, 2007, A1, . Location in patent: Page/Page column 77-78
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