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[ CAS No. 109425-55-0 ] {[proInfo.proName]}

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Chemical Structure| 109425-55-0
Chemical Structure| 109425-55-0
Structure of 109425-55-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 109425-55-0 ]

CAS No. :109425-55-0 MDL No. :MFCD00065668
Formula : C25H30N2O6 Boiling Point : -
Linear Structure Formula :- InChI Key :JOOIZTMAHNLNHE-NRFANRHFSA-N
M.W : 454.52 Pubchem ID :2756114
Synonyms :

Calculated chemistry of [ 109425-55-0 ]

Physicochemical Properties

Num. heavy atoms : 33
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.4
Num. rotatable bonds : 13
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 123.33
TPSA : 113.96 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.04
Log Po/w (XLOGP3) : 4.1
Log Po/w (WLOGP) : 4.28
Log Po/w (MLOGP) : 2.6
Log Po/w (SILICOS-IT) : 3.39
Consensus Log Po/w : 3.48

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -4.65
Solubility : 0.0101 mg/ml ; 0.0000223 mol/l
Class : Moderately soluble
Log S (Ali) : -6.2
Solubility : 0.000287 mg/ml ; 0.000000633 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.56
Solubility : 0.000125 mg/ml ; 0.000000275 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.41

Safety of [ 109425-55-0 ]

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 [ 109425-55-0 ]

* 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 [ 109425-55-0 ]
  • Downstream synthetic route of [ 109425-55-0 ]

[ 109425-55-0 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 851713-95-6 ]
  • [ 109425-55-0 ]
Reference: [1] Organic Letters, 2005, vol. 7, # 8, p. 1473 - 1475
  • 2
  • [ 82911-69-1 ]
  • [ 13650-49-2 ]
  • [ 109425-55-0 ]
Reference: [1] Journal of Peptide Science, 2017, vol. 23, # 3, p. 202 - 214
[2] Synthetic Communications, 2009, vol. 39, # 11, p. 2022 - 2031
[3] Protein and Peptide Letters, 2010, vol. 17, # 7, p. 889 - 898
[4] Journal of Materials Chemistry B, 2015, vol. 3, # 1, p. 119 - 126
  • 3
  • [ 70-26-8 ]
  • [ 24424-99-5 ]
  • [ 82911-69-1 ]
  • [ 109425-55-0 ]
Reference: [1] Patent: US2017/355667, 2017, A1, . Location in patent: Paragraph 0059; 0069; 0073; 0085
  • 4
  • [ 28920-43-6 ]
  • [ 109425-55-0 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 2001, vol. 49, # 9, p. 1189 - 1191
  • 5
  • [ 24424-99-5 ]
  • [ 82911-69-1 ]
  • [ 3184-13-2 ]
  • [ 109425-55-0 ]
Reference: [1] Organic Preparations and Procedures International, 2002, vol. 34, # 5, p. 531 - 537
[2] Chinese Journal of Chemistry, 2010, vol. 28, # 8, p. 1508 - 1509
  • 6
  • [ 24424-99-5 ]
  • [ 109425-55-0 ]
Reference: [1] Protein and Peptide Letters, 2010, vol. 17, # 7, p. 889 - 898
[2] Journal of Materials Chemistry B, 2015, vol. 3, # 1, p. 119 - 126
  • 7
  • [ 28920-43-6 ]
  • [ 109425-55-0 ]
Reference: [1] Protein and Peptide Letters, 2010, vol. 17, # 7, p. 889 - 898
  • 8
  • [ 3184-13-2 ]
  • [ 109425-55-0 ]
Reference: [1] Protein and Peptide Letters, 2010, vol. 17, # 7, p. 889 - 898
  • 9
  • [ 70-26-8 ]
  • [ 109425-55-0 ]
Reference: [1] Journal of Materials Chemistry B, 2015, vol. 3, # 1, p. 119 - 126
  • 10
  • [ 109425-55-0 ]
  • [ 219967-68-7 ]
Reference: [1] Helvetica Chimica Acta, 1998, vol. 81, # 12, p. 2141 - 2156
  • 11
  • [ 334-48-5 ]
  • [ 29022-11-5 ]
  • [ 1429504-34-6 ]
  • [ 35661-38-2 ]
  • [ 73731-37-0 ]
  • [ 73724-45-5 ]
  • [ 109425-55-0 ]
  • [ 88223-98-7 ]
  • [ 144120-53-6 ]
  • [ 144120-52-5 ]
  • [ 333366-23-7 ]
  • [ 103060-53-3 ]
Reference: [1] Organic Letters, 2015, vol. 17, # 3, p. 748 - 751
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