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[ CAS No. 22888-70-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 22888-70-6
Chemical Structure| 22888-70-6
Structure of 22888-70-6 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 22888-70-6 ]

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Product Details of [ 22888-70-6 ]

CAS No. :22888-70-6 MDL No. :MFCD00872186
Formula : C25H22O10 Boiling Point : -
Linear Structure Formula :- InChI Key :SEBFKMXJBCUCAI-HKTJVKLFSA-N
M.W : 482.44 Pubchem ID :31553
Synonyms :
Silibinin A;Silybin;Silymarine I;Silybine;​Silibinin;Flavobin;Silymarin I;NSC 651520;Silibinin

Calculated chemistry of [ 22888-70-6 ]

Physicochemical Properties

Num. heavy atoms : 35
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.24
Num. rotatable bonds : 4
Num. H-bond acceptors : 10.0
Num. H-bond donors : 5.0
Molar Refractivity : 120.55
TPSA : 155.14 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.4
Log Po/w (XLOGP3) : 1.9
Log Po/w (WLOGP) : 1.71
Log Po/w (MLOGP) : -0.4
Log Po/w (SILICOS-IT) : 1.92
Consensus Log Po/w : 1.51

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.14
Solubility : 0.0346 mg/ml ; 0.0000717 mol/l
Class : Moderately soluble
Log S (Ali) : -4.78
Solubility : 0.00799 mg/ml ; 0.0000166 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.5
Solubility : 0.0153 mg/ml ; 0.0000316 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.92

Safety of [ 22888-70-6 ]

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 [ 22888-70-6 ]

* 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 [ 22888-70-6 ]
  • Downstream synthetic route of [ 22888-70-6 ]

[ 22888-70-6 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 1220986-69-5 ]
  • [ 22888-70-6 ]
Reference: [1] Journal of Natural Products, 2010, vol. 73, # 4, p. 613 - 619
  • 2
  • [ 871249-25-1 ]
  • [ 22888-70-6 ]
  • [ 1220986-69-5 ]
  • [ 22888-70-6 ]
Reference: [1] Journal of Natural Products, 2010, vol. 73, # 4, p. 613 - 619
  • 3
  • [ 802918-57-6 ]
  • [ 22888-70-6 ]
  • [ 22888-70-6 ]
Reference: [1] ACS Chemical Neuroscience, 2017, vol. 8, # 8, p. 1767 - 1778
  • 4
  • [ 458-35-5 ]
  • [ 480-18-2 ]
  • [ 22888-70-6 ]
  • [ 20649-42-7 ]
  • [ 22888-70-6 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 15, p. 7594 - 7600
  • 5
  • [ 34482-56-9 ]
  • [ 22888-70-6 ]
  • [ 86124-93-8 ]
  • [ 86124-92-7 ]
Reference: [1] Archiv der Pharmazie, 1983, vol. 316, # 5, p. 385 - 394
[2] Archiv der Pharmazie, 1983, vol. 316, # 5, p. 426 - 430
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