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[ CAS No. 538-58-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 538-58-9
Chemical Structure| 538-58-9
Structure of 538-58-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 538-58-9 ]

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Product Details of [ 538-58-9 ]

CAS No. :538-58-9 MDL No. :MFCD00004790
Formula : C17H14O Boiling Point : -
Linear Structure Formula :((C6H5)CHCH)2CO InChI Key :WMKGGPCROCCUDY-PHEQNACWSA-N
M.W : 234.29 Pubchem ID :640180
Synonyms :
Chemical Name :1,5-Diphenylpenta-1,4-dien-3-one

Calculated chemistry of [ 538-58-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 75.96
TPSA : 17.07 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.87
Log Po/w (XLOGP3) : 4.12
Log Po/w (WLOGP) : 3.76
Log Po/w (MLOGP) : 3.86
Log Po/w (SILICOS-IT) : 4.51
Consensus Log Po/w : 3.82

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.12
Solubility : 0.0179 mg/ml ; 0.0000763 mol/l
Class : Moderately soluble
Log S (Ali) : -4.18
Solubility : 0.0153 mg/ml ; 0.0000653 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.05
Solubility : 0.00209 mg/ml ; 0.00000893 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.45

Safety of [ 538-58-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 538-58-9 ]

* 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 [ 538-58-9 ]

[ 538-58-9 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 7440-05-3 ]
  • [ 538-58-9 ]
  • [ 52522-40-4 ]
  • 2
  • [ 99365-48-7 ]
  • [ 538-58-9 ]
  • 4'-bromo-2,6-diphenylspiro[cyclohexane-1,3'-indoline]-2',4-dione [ No CAS ]
  • [ 1374637-24-7 ]
  • 3
  • [ 67-66-3 ]
  • [ 3375-31-3 ]
  • [ 538-58-9 ]
  • [ 52522-40-4 ]
  • 4
  • [ 52522-40-4 ]
  • 2Pd(1+)*6CH3CN*2BF4(1-)=[Pd2(CH3CN)6](BF4)2 [ No CAS ]
  • [ 477773-51-6 ]
  • [ 538-58-9 ]
  • [Pd3(μ4-dba)(μ4-cyclooctatetraene)(CH3CN)3][BF4]2 [ No CAS ]
  • 5
  • [ 52522-40-4 ]
  • [ 477773-51-6 ]
  • 6C2H3N*2F6P(1-)*2Pd(1+) [ No CAS ]
  • [ 538-58-9 ]
  • C8H8*C17H14O*3C2H3N*2F6P(1-)*Pd4(2+) [ No CAS ]
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Technical Information

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