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[ CAS No. 127425-80-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 127425-80-3
Chemical Structure| 127425-80-3
Chemical Structure| 127425-80-3
Structure of 127425-80-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 127425-80-3 ]

CAS No. :127425-80-3 MDL No. :MFCD18391366
Formula : C9H8BrFO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QOMIQOAKYSTKEF-UHFFFAOYSA-N
M.W : 247.06 Pubchem ID :54238787
Synonyms :

Calculated chemistry of [ 127425-80-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 50.45
TPSA : 37.3 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) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 2.47
Log Po/w (WLOGP) : 3.03
Log Po/w (MLOGP) : 3.11
Log Po/w (SILICOS-IT) : 2.99
Consensus Log Po/w : 2.71

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.07
Solubility : 0.21 mg/ml ; 0.000848 mol/l
Class : Soluble
Log S (Ali) : -2.9
Solubility : 0.313 mg/ml ; 0.00127 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.72
Solubility : 0.0473 mg/ml ; 0.000191 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 127425-80-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 127425-80-3 ]

* 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 [ 127425-80-3 ]
  • Downstream synthetic route of [ 127425-80-3 ]

[ 127425-80-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 127425-80-3 ]
  • [ 1273595-81-5 ]
  • [ 127425-81-4 ]
Reference: [1] Patent: US5180737, 1993, A,
  • 2
  • [ 127425-73-4 ]
  • [ 105-53-3 ]
  • [ 127425-80-3 ]
Reference: [1] Patent: US5180737, 1993, A,
  • 3
  • [ 127425-73-4 ]
  • [ 127425-80-3 ]
Reference: [1] Journal of Medicinal Chemistry, 2017, vol. 60, # 7, p. 3187 - 3197
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