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[ CAS No. 528-43-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 528-43-8
Chemical Structure| 528-43-8
Structure of 528-43-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 528-43-8 ]

CAS No. :528-43-8 MDL No. :MFCD00016658
Formula : C18H18O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VVOAZFWZEDHOOU-UHFFFAOYSA-N
M.W : 266.33 Pubchem ID :72300
Synonyms :
NSC 293099

Calculated chemistry of [ 528-43-8 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.11
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 84.14
TPSA : 40.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.33
Log Po/w (XLOGP3) : 4.98
Log Po/w (WLOGP) : 4.22
Log Po/w (MLOGP) : 3.78
Log Po/w (SILICOS-IT) : 4.99
Consensus Log Po/w : 4.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.74
Solubility : 0.00482 mg/ml ; 0.0000181 mol/l
Class : Moderately soluble
Log S (Ali) : -5.57
Solubility : 0.000719 mg/ml ; 0.0000027 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.47
Solubility : 0.000907 mg/ml ; 0.0000034 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.49

Safety of [ 528-43-8 ]

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 [ 528-43-8 ]

* 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 [ 528-43-8 ]
  • Downstream synthetic route of [ 528-43-8 ]

[ 528-43-8 ] Synthesis Path-Upstream   1~19

  • 1
  • [ 68592-16-5 ]
  • [ 528-43-8 ]
Reference: [1] Journal of Organic Chemistry, 1995, vol. 60, # 6, p. 1856 - 1863
[2] Patent: WO2013/95361, 2013, A1, . Location in patent: Paragraph [0014]
[3] Patent: US2014/357902, 2014, A1, . Location in patent: Paragraph 0022-0024
  • 2
  • [ 501-92-8 ]
  • [ 528-43-8 ]
Reference: [1] Tetrahedron Asymmetry, 1998, vol. 9, # 8, p. 1377 - 1380
[2] Acta Chemica Scandinavica (1947-1973), 1957, vol. 11, p. 1060
  • 3
  • [ 501-92-8 ]
  • [ 528-43-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 1, p. 163 - 166
  • 4
  • [ 1806-29-7 ]
  • [ 528-43-8 ]
Reference: [1] Patent: WO2011/106003, 2011, A1,
[2] Patent: WO2013/95361, 2013, A1,
[3] Patent: JP2015/7054, 2015, A,
  • 5
  • [ 126654-54-4 ]
  • [ 528-43-8 ]
  • [ 13902-07-3 ]
Reference: [1] Tetrahedron, 1992, vol. 48, # 3, p. 377 - 392
[2] Tetrahedron, 1992, vol. 48, # 3, p. 377 - 392
  • 6
  • [ 140-67-0 ]
  • [ 528-43-8 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2005, vol. 15, # 1, p. 163 - 166
  • 7
  • [ 34261-55-7 ]
  • [ 528-43-8 ]
Reference: [1] Patent: WO2011/106003, 2011, A1,
[2] Patent: JP2015/7054, 2015, A,
  • 8
  • [ 501-92-8 ]
  • [ 528-43-8 ]
  • [ 139726-29-7 ]
Reference: [1] Journal of Chemical Research - Part S, 1998, # 8, p. 476 - 477
  • 9
  • [ 126654-54-4 ]
  • [ 528-43-8 ]
  • [ 60132-35-6 ]
Reference: [1] Chemistry Letters, 1990, # 2, p. 295 - 296
  • 10
  • [ 25458-45-1 ]
  • [ 528-43-8 ]
Reference: [1] Tetrahedron Asymmetry, 1998, vol. 9, # 8, p. 1377 - 1380
  • 11
  • [ 70482-71-2 ]
  • [ 528-43-8 ]
Reference: [1] Tetrahedron Asymmetry, 1998, vol. 9, # 8, p. 1377 - 1380
  • 12
  • [ 4877-93-4 ]
  • [ 528-43-8 ]
Reference: [1] Patent: WO2013/95361, 2013, A1,
  • 13
  • [ 501-92-8 ]
  • [ 528-43-8 ]
  • [ 139726-29-7 ]
Reference: [1] Journal of Chemical Research - Part S, 1998, # 8, p. 476 - 477
  • 14
  • [ 501-92-8 ]
  • [ 528-43-8 ]
  • [ 139726-29-7 ]
Reference: [1] Journal of Chemical Research - Part S, 1998, # 8, p. 476 - 477
  • 15
  • [ 67-56-1 ]
  • [ 4572-26-3 ]
  • [ 106-44-5 ]
  • [ 528-43-8 ]
  • [ 112639-25-5 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1987, vol. 35, # 5, p. 1762 - 1769
  • 16
  • [ 501-92-8 ]
  • [ 528-43-8 ]
  • [ 139726-29-7 ]
Reference: [1] Journal of Chemical Research - Part S, 1998, # 8, p. 476 - 477
  • 17
  • [ 102141-20-8 ]
  • [ 6556-12-3 ]
  • [ 528-43-8 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1986, vol. 34, # 1, p. 158 - 167
  • 18
  • [ 100542-54-9 ]
  • [ 528-43-8 ]
Reference: [1] Acta Chemica Scandinavica (1947-1973), 1958, vol. 12, p. 188,191
  • 19
  • [ 917-64-6 ]
  • [ 68592-16-5 ]
  • [ 528-43-8 ]
Reference: [1] Acta Chemica Scandinavica (1947-1973), 1958, vol. 12, p. 188,191
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