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[ CAS No. 864265-77-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 864265-77-0
Chemical Structure| 864265-77-0
Chemical Structure| 864265-77-0
Structure of 864265-77-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 864265-77-0 ]

CAS No. :864265-77-0 MDL No. :MFCD09965553
Formula : C8H3BrN2S Boiling Point : -
Linear Structure Formula :- InChI Key :KFWDPZBAVFCLDB-UHFFFAOYSA-N
M.W : 239.09 Pubchem ID :25258834
Synonyms :

Calculated chemistry of [ 864265-77-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.04
TPSA : 64.92 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.1
Log Po/w (XLOGP3) : 3.05
Log Po/w (WLOGP) : 2.93
Log Po/w (MLOGP) : 1.57
Log Po/w (SILICOS-IT) : 3.76
Consensus Log Po/w : 2.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.8
Solubility : 0.038 mg/ml ; 0.000159 mol/l
Class : Soluble
Log S (Ali) : -4.08
Solubility : 0.0199 mg/ml ; 0.0000833 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.92
Solubility : 0.0291 mg/ml ; 0.000122 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.36

Safety of [ 864265-77-0 ]

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 [ 864265-77-0 ]

* 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 [ 864265-77-0 ]
  • Downstream synthetic route of [ 864265-77-0 ]

[ 864265-77-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 19759-66-1 ]
  • [ 864265-77-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2009, vol. 52, # 6, p. 1744 - 1756
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