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[ CAS No. 128-57-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 128-57-4
Chemical Structure| 128-57-4
Structure of 128-57-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 128-57-4 ]

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Product Details of [ 128-57-4 ]

CAS No. :128-57-4 MDL No. :MFCD00151528
Formula : C42H38O20 Boiling Point : -
Linear Structure Formula :- InChI Key :IPQVTOJGNYVQEO-AIFLABODSA-N
M.W : 862.74 Pubchem ID :91440
Synonyms :
Chemical Name :(9R,9'S)-4,4'-Dihydroxy-10,10'-dioxo-5,5'-bis(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-9,9',10,10'-tetrahydro-[9,9'-bianthracene]-2,2'-dicarboxylic acid

Calculated chemistry of [ 128-57-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 62
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.33
Num. rotatable bonds : 9
Num. H-bond acceptors : 20.0
Num. H-bond donors : 12.0
Molar Refractivity : 202.8
TPSA : 347.96 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -10.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.29
Log Po/w (XLOGP3) : 1.2
Log Po/w (WLOGP) : -1.1
Log Po/w (MLOGP) : -3.15
Log Po/w (SILICOS-IT) : -0.74
Consensus Log Po/w : -0.5

Druglikeness

Lipinski : 3.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 5.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : -5.64
Solubility : 0.00199 mg/ml ; 0.0000023 mol/l
Class : Moderately soluble
Log S (Ali) : -8.1
Solubility : 0.0000068 mg/ml ; 0.0000000079 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -2.9
Solubility : 1.07 mg/ml ; 0.00124 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 7.51

Safety of [ 128-57-4 ]

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 [ 128-57-4 ]

* 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 [ 128-57-4 ]

[ 128-57-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 128-57-4 ]
  • [ 517-44-2 ]
  • sennidin-B-8-monoglucoside [ No CAS ]
  • sennidin-B-8'-monoglucoside [ No CAS ]
  • sennidin A [ No CAS ]
YieldReaction ConditionsOperation in experiment
With suspension of rat feces In water at 37℃; for 1h; anaerobic incubation in pH 7.3 phosphate buffer;
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