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[ CAS No. 1187932-64-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1187932-64-4
Chemical Structure| 1187932-64-4
Chemical Structure| 1187932-64-4
Structure of 1187932-64-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1187932-64-4 ]

CAS No. :1187932-64-4 MDL No. :MFCD12913865
Formula : C14H18BrNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :JOJRQDHTJFLVJZ-UHFFFAOYSA-N
M.W : 312.20 Pubchem ID :56776933
Synonyms :

Calculated chemistry of [ 1187932-64-4 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 79.88
TPSA : 29.54 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) : -5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.46
Log Po/w (XLOGP3) : 3.75
Log Po/w (WLOGP) : 3.76
Log Po/w (MLOGP) : 3.44
Log Po/w (SILICOS-IT) : 3.11
Consensus Log Po/w : 3.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.19
Solubility : 0.0203 mg/ml ; 0.000065 mol/l
Class : Moderately soluble
Log S (Ali) : -4.06
Solubility : 0.027 mg/ml ; 0.0000865 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.3
Solubility : 0.0157 mg/ml ; 0.0000504 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.62

Safety of [ 1187932-64-4 ]

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 [ 1187932-64-4 ]

* 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.

  • Downstream synthetic route of [ 1187932-64-4 ]

[ 1187932-64-4 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 14548-39-1 ]
  • [ 1187932-64-4 ]
  • 2
  • 6-bromo-2,3-dihydro-1H-inden-1-one oxime [ No CAS ]
  • [ 1187932-64-4 ]
  • 3
  • [ 14548-51-7 ]
  • [ 1187932-64-4 ]
  • 4
  • [ 24424-99-5 ]
  • [ 114744-51-3 ]
  • [ 1187932-64-4 ]
  • 5
  • [ 1187932-64-4 ]
  • [ 1588534-79-5 ]
  • 6
  • [ 1187932-64-4 ]
  • [ 1588534-80-8 ]
  • 7
  • [ 1187932-64-4 ]
  • 6-(1-(benzo[d]thiazol-2-ylcarbamoyl)-1,2,3,4-tetrahydroquinolin-7-yl)picolinic acid [ No CAS ]
  • 8
  • [ 1187932-64-4 ]
  • [ 73183-34-3 ]
  • [ 1235141-58-8 ]
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