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[ CAS No. 159766-56-0 ] {[proInfo.proName]}

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Chemical Structure| 159766-56-0
Chemical Structure| 159766-56-0
Structure of 159766-56-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 159766-56-0 ]

CAS No. :159766-56-0 MDL No. :MFCD00077409
Formula : C23H26N2O5 Boiling Point : -
Linear Structure Formula :- InChI Key :HQLBYVWJOXITAM-NRFANRHFSA-N
M.W : 410.46 Pubchem ID :7018846
Synonyms :

Calculated chemistry of [ 159766-56-0 ]

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.35
Num. rotatable bonds : 12
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 112.21
TPSA : 104.73 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.39
Log Po/w (XLOGP3) : 3.07
Log Po/w (WLOGP) : 3.28
Log Po/w (MLOGP) : 2.15
Log Po/w (SILICOS-IT) : 3.33
Consensus Log Po/w : 2.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.82
Solubility : 0.0617 mg/ml ; 0.00015 mol/l
Class : Soluble
Log S (Ali) : -4.94
Solubility : 0.00475 mg/ml ; 0.0000116 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.44
Solubility : 0.000148 mg/ml ; 0.000000361 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.08

Safety of [ 159766-56-0 ]

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 [ 159766-56-0 ]

* 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.

  • Upstream synthesis route of [ 159766-56-0 ]
  • Downstream synthetic route of [ 159766-56-0 ]

[ 159766-56-0 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 108-24-7 ]
  • [ 159766-56-0 ]
Reference: [1] Angewandte Chemie - International Edition, 2011, vol. 50, # 47, p. 11167 - 11171
  • 2
  • [ 108-24-7 ]
  • [ 159766-56-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2010, vol. 18, # 15, p. 5616 - 5625
  • 3
  • [ 108-24-7 ]
  • [ 159766-56-0 ]
Reference: [1] Tetrahedron Letters, 2003, vol. 44, # 25, p. 4757 - 4759
  • 4
  • [ 71989-26-9 ]
  • [ 159766-56-0 ]
Reference: [1] Angewandte Chemie - International Edition, 2011, vol. 50, # 47, p. 11167 - 11171
  • 5
  • [ 108-24-7 ]
  • [ 105047-45-8 ]
  • [ 159766-56-0 ]
Reference: [1] Molecular Cancer Therapeutics, 2017, vol. 16, # 1, p. 116 - 123
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