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[ CAS No. 158171-14-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 158171-14-3
Chemical Structure| 158171-14-3
Structure of 158171-14-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 158171-14-3 ]

CAS No. :158171-14-3 MDL No. :MFCD00797869
Formula : C25H24NO8P Boiling Point : -
Linear Structure Formula :- InChI Key :ZBPUWGDUVAAWJY-QHCPKHFHSA-N
M.W : 497.43 Pubchem ID :11005563
Synonyms :

Calculated chemistry of [ 158171-14-3 ]

Physicochemical Properties

Num. heavy atoms : 35
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.2
Num. rotatable bonds : 12
Num. H-bond acceptors : 8.0
Num. H-bond donors : 3.0
Molar Refractivity : 126.46
TPSA : 141.2 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.25 cm/s

Lipophilicity

Log Po/w (iLOGP) : 5.15
Log Po/w (XLOGP3) : 2.94
Log Po/w (WLOGP) : 4.16
Log Po/w (MLOGP) : 2.01
Log Po/w (SILICOS-IT) : 2.79
Consensus Log Po/w : 3.41

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 2.0
Egan : 1.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -4.36
Solubility : 0.0215 mg/ml ; 0.0000432 mol/l
Class : Moderately soluble
Log S (Ali) : -5.57
Solubility : 0.00135 mg/ml ; 0.00000271 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.6
Solubility : 0.000125 mg/ml ; 0.000000252 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.83

Safety of [ 158171-14-3 ]

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 [ 158171-14-3 ]

* 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 [ 158171-14-3 ]
  • Downstream synthetic route of [ 158171-14-3 ]

[ 158171-14-3 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 100-51-6 ]
  • [ 158171-14-3 ]
Reference: [1] Organic Letters, 2012, vol. 14, # 5, p. 1206 - 1209
[2] Patent: WO2013/12416, 2013, A1,
[3] Patent: WO2013/12846, 2013, A1,
  • 2
  • [ 175291-54-0 ]
  • [ 158171-14-3 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1996, vol. 69, # 2, p. 465 - 468
[2] Chemistry Letters, 1994, # 6, p. 1099 - 1102
  • 3
  • [ 76101-29-6 ]
  • [ 158171-14-3 ]
Reference: [1] Organic Letters, 2012, vol. 14, # 5, p. 1206 - 1209
[2] Patent: WO2013/12846, 2013, A1,
  • 4
  • [ 125760-26-1 ]
  • [ 158171-14-3 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1996, vol. 69, # 2, p. 465 - 468
[2] Chemistry Letters, 1994, # 6, p. 1099 - 1102
  • 5
  • [ 108549-21-9 ]
  • [ 158171-14-3 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1996, vol. 69, # 2, p. 465 - 468
[2] Chemistry Letters, 1994, # 6, p. 1099 - 1102
  • 6
  • [ 73724-45-5 ]
  • [ 158171-14-3 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1996, vol. 69, # 2, p. 465 - 468
[2] Chemistry Letters, 1994, # 6, p. 1099 - 1102
  • 7
  • [ 158171-13-2 ]
  • [ 158171-14-3 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1996, vol. 69, # 2, p. 465 - 468
[2] Chemistry Letters, 1994, # 6, p. 1099 - 1102
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