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[ CAS No. 179162-55-1 ] {[proInfo.proName]}

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Chemical Structure| 179162-55-1
Chemical Structure| 179162-55-1
Structure of 179162-55-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 179162-55-1 ]

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Alternatived Products of [ 179162-55-1 ]

Product Details of [ 179162-55-1 ]

CAS No. :179162-55-1 MDL No. :MFCD20267356
Formula : C21H21NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :PDTXSIGPZDVVIX-UHFFFAOYSA-N
M.W : 351.40 Pubchem ID :9975224
Synonyms :

Calculated chemistry of [ 179162-55-1 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.24
Num. rotatable bonds : 8
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 100.05
TPSA : 72.56 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.12
Log Po/w (XLOGP3) : 4.98
Log Po/w (WLOGP) : 5.28
Log Po/w (MLOGP) : 3.02
Log Po/w (SILICOS-IT) : 4.89
Consensus Log Po/w : 4.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.11
Solubility : 0.00272 mg/ml ; 0.00000773 mol/l
Class : Moderately soluble
Log S (Ali) : -6.24
Solubility : 0.000201 mg/ml ; 0.000000572 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.35
Solubility : 0.0000156 mg/ml ; 0.0000000444 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.23

Safety of [ 179162-55-1 ]

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 [ 179162-55-1 ]

* 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 [ 179162-55-1 ]
  • Downstream synthetic route of [ 179162-55-1 ]

[ 179162-55-1 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 179162-64-2 ]
  • [ 179162-55-1 ]
Reference: [1] Journal of Antibiotics, 1999, vol. 52, # 7, p. 674 - 676
[2] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 11, p. 3253 - 3256
[3] Bioorganic and Medicinal Chemistry Letters, 2008, vol. 18, # 9, p. 2886 - 2890
[4] Organic Process Research and Development, 2005, vol. 9, # 2, p. 179 - 184
  • 2
  • [ 99-93-4 ]
  • [ 179162-55-1 ]
Reference: [1] Organic Process Research and Development, 2005, vol. 9, # 2, p. 179 - 184
[2] Organic Process Research and Development, 2005, vol. 9, # 2, p. 179 - 184
  • 3
  • [ 110-53-2 ]
  • [ 179162-55-1 ]
Reference: [1] Organic Process Research and Development, 2005, vol. 9, # 2, p. 179 - 184
[2] Organic Process Research and Development, 2005, vol. 9, # 2, p. 179 - 184
  • 4
  • [ 5467-56-1 ]
  • [ 179162-55-1 ]
Reference: [1] Organic Process Research and Development, 2005, vol. 9, # 2, p. 179 - 184
[2] Organic Process Research and Development, 2005, vol. 9, # 2, p. 179 - 184
  • 5
  • [ 79887-16-4 ]
  • [ 179162-55-1 ]
Reference: [1] Journal of Antibiotics, 1999, vol. 52, # 7, p. 674 - 676
  • 6
  • [ 101023-70-5 ]
  • [ 179162-55-1 ]
Reference: [1] Journal of Antibiotics, 1999, vol. 52, # 7, p. 674 - 676
  • 7
  • [ 50690-62-5 ]
  • [ 179162-55-1 ]
Reference: [1] Patent: US2011/224129, 2011, A1,
  • 8
  • [ 1679-64-7 ]
  • [ 179162-55-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 11, p. 3253 - 3256
  • 9
  • [ 1431323-57-7 ]
  • [ 179162-55-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 11, p. 3253 - 3256
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