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[ CAS No. 153559-46-7 ] {[proInfo.proName]}

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Chemical Structure| 153559-46-7
Chemical Structure| 153559-46-7
Structure of 153559-46-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 153559-46-7 ]

CAS No. :153559-46-7 MDL No. :MFCD13191327
Formula : C23H26O3 Boiling Point : -
Linear Structure Formula :- InChI Key :QADGBOQVBUXZKO-UHFFFAOYSA-N
M.W : 350.45 Pubchem ID :9810431
Synonyms :

Calculated chemistry of [ 153559-46-7 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.39
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 104.67
TPSA : 54.37 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.17
Log Po/w (XLOGP3) : 6.28
Log Po/w (WLOGP) : 5.27
Log Po/w (MLOGP) : 4.17
Log Po/w (SILICOS-IT) : 5.93
Consensus Log Po/w : 4.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.11
Solubility : 0.00027 mg/ml ; 0.000000771 mol/l
Class : Poorly soluble
Log S (Ali) : -7.21
Solubility : 0.0000216 mg/ml ; 0.0000000617 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.22
Solubility : 0.0000212 mg/ml ; 0.0000000604 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.88

Safety of [ 153559-46-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 153559-46-7 ]

* 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 [ 153559-46-7 ]
  • Downstream synthetic route of [ 153559-46-7 ]

[ 153559-46-7 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 153559-45-6 ]
  • [ 153559-46-7 ]
Reference: [1] Journal of Organic Chemistry, 2001, vol. 66, # 17, p. 5772 - 5782
[2] Journal of Medicinal Chemistry, 1995, vol. 38, # 17, p. 3368 - 3383
[3] Journal of Medicinal Chemistry, 2009, vol. 52, # 19, p. 5950 - 5966
[4] Patent: WO2011/103321, 2011, A1, . Location in patent: Page/Page column 18-19
[5] Journal of Medicinal Chemistry, 1994, vol. 37, # 18, p. 2930 - 2941
[6] Patent: US5466861, 1995, A,
[7] Patent: WO2011/141928, 2011, A1, . Location in patent: Page/Page column 22
  • 2
  • [ 1679-64-7 ]
  • [ 6683-48-3 ]
  • [ 1349659-51-3 ]
  • [ 153559-46-7 ]
  • [ 153559-45-6 ]
Reference: [1] Patent: WO2011/141928, 2011, A1, . Location in patent: Page/Page column 18-19
  • 3
  • [ 6683-48-3 ]
  • [ 153559-46-7 ]
Reference: [1] Journal of Organic Chemistry, 2001, vol. 66, # 17, p. 5772 - 5782
[2] Journal of Medicinal Chemistry, 1995, vol. 38, # 17, p. 3368 - 3383
[3] Journal of Medicinal Chemistry, 1994, vol. 37, # 18, p. 2930 - 2941
[4] Patent: WO2011/141928, 2011, A1,
[5] Patent: WO2011/103321, 2011, A1,
  • 4
  • [ 110-03-2 ]
  • [ 153559-46-7 ]
Reference: [1] Journal of Organic Chemistry, 2001, vol. 66, # 17, p. 5772 - 5782
[2] Journal of Medicinal Chemistry, 1994, vol. 37, # 18, p. 2930 - 2941
[3] Patent: WO2011/103321, 2011, A1,
  • 5
  • [ 6223-78-5 ]
  • [ 153559-46-7 ]
Reference: [1] Journal of Organic Chemistry, 2001, vol. 66, # 17, p. 5772 - 5782
[2] Patent: WO2011/103321, 2011, A1,
  • 6
  • [ 7377-26-6 ]
  • [ 153559-46-7 ]
Reference: [1] Journal of Medicinal Chemistry, 1995, vol. 38, # 17, p. 3368 - 3383
  • 7
  • [ 1679-64-7 ]
  • [ 153559-46-7 ]
Reference: [1] Patent: WO2011/141928, 2011, A1,
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