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[ CAS No. 868594-48-3 ] {[proInfo.proName]}

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Chemical Structure| 868594-48-3
Chemical Structure| 868594-48-3
Structure of 868594-48-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 868594-48-3 ]

CAS No. :868594-48-3 MDL No. :MFCD24682797
Formula : C25H44O10 Boiling Point : -
Linear Structure Formula :- InChI Key :GMSWKGHIOXBMJE-UHFFFAOYSA-N
M.W : 504.61 Pubchem ID :68687189
Synonyms :

Calculated chemistry of [ 868594-48-3 ]

Physicochemical Properties

Num. heavy atoms : 35
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.76
Num. rotatable bonds : 28
Num. H-bond acceptors : 10.0
Num. H-bond donors : 1.0
Molar Refractivity : 128.86
TPSA : 103.3 Ų

Pharmacokinetics

GI absorption : High
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) : -9.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 6.18
Log Po/w (XLOGP3) : -0.29
Log Po/w (WLOGP) : 1.18
Log Po/w (MLOGP) : -1.32
Log Po/w (SILICOS-IT) : 4.87
Consensus Log Po/w : 2.12

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.06
Solubility : 43.5 mg/ml ; 0.0862 mol/l
Class : Very soluble
Log S (Ali) : -1.42
Solubility : 19.2 mg/ml ; 0.0381 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -6.99
Solubility : 0.0000512 mg/ml ; 0.000000101 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.77

Safety of [ 868594-48-3 ]

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 [ 868594-48-3 ]

* 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 [ 868594-48-3 ]
  • Downstream synthetic route of [ 868594-48-3 ]

[ 868594-48-3 ] Synthesis Path-Upstream   1~19

  • 1
  • [ 868594-47-2 ]
  • [ 868594-48-3 ]
Reference: [1] European Journal of Organic Chemistry, 2008, # 17, p. 2900 - 2914
[2] Journal of Chemical Research, Miniprint, 1984, # 9, p. 2672 - 2691
  • 2
  • [ 669556-59-6 ]
  • [ 868594-48-3 ]
Reference: [1] Journal of Organic Chemistry, 2004, vol. 69, # 3, p. 639 - 647
  • 3
  • [ 112-27-6 ]
  • [ 868594-48-3 ]
Reference: [1] Journal of Organic Chemistry, 2004, vol. 69, # 3, p. 639 - 647
[2] Journal of Organic Chemistry, 2004, vol. 69, # 3, p. 639 - 647
[3] Journal of Organic Chemistry, 2004, vol. 69, # 3, p. 639 - 647
[4] Journal of Organic Chemistry, 2004, vol. 69, # 3, p. 639 - 647
[5] Journal of Organic Chemistry, 2004, vol. 69, # 3, p. 639 - 647
  • 4
  • [ 2615-15-8 ]
  • [ 868594-48-3 ]
Reference: [1] Journal of Organic Chemistry, 2004, vol. 69, # 3, p. 639 - 647
[2] Journal of Organic Chemistry, 2004, vol. 69, # 3, p. 639 - 647
[3] Journal of Organic Chemistry, 2004, vol. 69, # 3, p. 639 - 647
[4] Journal of Organic Chemistry, 2004, vol. 69, # 3, p. 639 - 647
  • 5
  • [ 55489-58-2 ]
  • [ 868594-48-3 ]
Reference: [1] Journal of Organic Chemistry, 2004, vol. 69, # 3, p. 639 - 647
[2] Journal of Organic Chemistry, 2004, vol. 69, # 3, p. 639 - 647
  • 6
  • [ 42749-28-0 ]
  • [ 868594-48-3 ]
Reference: [1] Journal of Organic Chemistry, 2004, vol. 69, # 3, p. 639 - 647
[2] Journal of Organic Chemistry, 2004, vol. 69, # 3, p. 639 - 647
  • 7
  • [ 77544-68-4 ]
  • [ 868594-48-3 ]
Reference: [1] Journal of Organic Chemistry, 2004, vol. 69, # 3, p. 639 - 647
[2] Journal of Organic Chemistry, 2004, vol. 69, # 3, p. 639 - 647
  • 8
  • [ 669556-53-0 ]
  • [ 868594-48-3 ]
Reference: [1] Journal of Organic Chemistry, 2004, vol. 69, # 3, p. 639 - 647
  • 9
  • [ 42607-87-4 ]
  • [ 868594-48-3 ]
Reference: [1] Journal of Organic Chemistry, 2004, vol. 69, # 3, p. 639 - 647
  • 10
  • [ 84131-04-4 ]
  • [ 868594-48-3 ]
Reference: [1] Journal of Organic Chemistry, 2004, vol. 69, # 3, p. 639 - 647
  • 11
  • [ 69502-33-6 ]
  • [ 868594-48-3 ]
Reference: [1] Journal of Organic Chemistry, 2004, vol. 69, # 3, p. 639 - 647
  • 12
  • [ 60221-37-6 ]
  • [ 868594-48-3 ]
Reference: [1] Journal of Organic Chemistry, 2004, vol. 69, # 3, p. 639 - 647
  • 13
  • [ 669556-37-0 ]
  • [ 868594-48-3 ]
Reference: [1] Journal of Organic Chemistry, 2004, vol. 69, # 3, p. 639 - 647
  • 14
  • [ 669555-91-3 ]
  • [ 868594-48-3 ]
Reference: [1] Journal of Organic Chemistry, 2004, vol. 69, # 3, p. 639 - 647
  • 15
  • [ 669556-27-8 ]
  • [ 868594-48-3 ]
Reference: [1] Journal of Organic Chemistry, 2004, vol. 69, # 3, p. 639 - 647
  • 16
  • [ 4792-15-8 ]
  • [ 868594-48-3 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1984, # 9, p. 2672 - 2691
  • 17
  • [ 57671-28-0 ]
  • [ 868594-48-3 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1984, # 9, p. 2672 - 2691
  • 18
  • [ 125274-16-0 ]
  • [ 868594-48-3 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1984, # 9, p. 2672 - 2691
  • 19
  • [ 105891-52-9 ]
  • [ 868594-48-3 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1984, # 9, p. 2672 - 2691
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