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[ CAS No. 552-59-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 552-59-0
Chemical Structure| 552-59-0
Structure of 552-59-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 552-59-0 ]

CAS No. :552-59-0 MDL No. :MFCD00016951
Formula : C16H12O5 Boiling Point : -
Linear Structure Formula :- InChI Key :KQMVAGISDHMXJJ-UHFFFAOYSA-N
M.W : 284.26 Pubchem ID :5281804
Synonyms :

Calculated chemistry of [ 552-59-0 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.06
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 78.46
TPSA : 79.9 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.5
Log Po/w (XLOGP3) : 2.99
Log Po/w (WLOGP) : 2.88
Log Po/w (MLOGP) : 0.77
Log Po/w (SILICOS-IT) : 3.03
Consensus Log Po/w : 2.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.92
Solubility : 0.0343 mg/ml ; 0.000121 mol/l
Class : Soluble
Log S (Ali) : -4.33
Solubility : 0.0132 mg/ml ; 0.0000466 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.1
Solubility : 0.00225 mg/ml ; 0.00000791 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.96

Safety of [ 552-59-0 ]

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 [ 552-59-0 ]

* 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.

  • Downstream synthetic route of [ 552-59-0 ]

[ 552-59-0 ] Synthesis Path-Downstream   1~33

  • 1
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  • [ 108-24-7 ]
  • [ 109570-89-0 ]
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  • 11
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  • [ 108-24-7 ]
  • [ 23626-98-4 ]
  • 13
  • prunetin 4'-O-β-D-galactopyranoside [ No CAS ]
  • [ 10257-28-0 ]
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  • 17
  • [ 552-59-0 ]
  • 4',5-dihydroxy-7-methoxyisoflavone-3'-sulfonic acid [ No CAS ]
  • 19
  • [ 855829-21-9 ]
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  • 22
  • [ 108-73-6 ]
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  • 23
  • [ 14191-95-8 ]
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  • 24
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  • 4,5-dihydroxy-3-(4-hydroxy-phenyl)-7-methoxy-coumarin [ No CAS ]
  • 25
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  • 26
  • [ 855938-33-9 ]
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  • 27
  • 4'-benzoyloxy-2,4,6-trihydroxy-deoxybenzoin [ No CAS ]
  • [ 552-59-0 ]
  • 28
  • 3-(4-benzoyloxy-phenyl)-5,7-dihydroxy-4-oxo-4<i>H</i>-chromene-2-carboxylic acid ethyl ester [ No CAS ]
  • [ 552-59-0 ]
  • 29
  • 3-(4-benzoyloxy-phenyl)-5-hydroxy-7-methoxy-4-oxo-4<i>H</i>-chromene-2-carboxylic acid ethyl ester [ No CAS ]
  • [ 552-59-0 ]
  • 30
  • [ 446-72-0 ]
  • [ 333-27-7 ]
  • [ 552-59-0 ]
  • 31
  • [ 934-32-7 ]
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  • [ 1179998-24-3 ]
  • 32
  • [ 552-59-0 ]
  • [ 1245697-26-0 ]
  • C22H20O11 [ No CAS ]
  • 33
  • [ 15485-65-1 ]
  • [ 552-59-0 ]
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