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[ CAS No. 213697-53-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 213697-53-1
Chemical Structure| 213697-53-1
Structure of 213697-53-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 213697-53-1 ]

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Alternatived Products of [ 213697-53-1 ]

Product Details of [ 213697-53-1 ]

CAS No. :213697-53-1 MDL No. :MFCD02183572
Formula : C26H36NP Boiling Point : -
Linear Structure Formula :- InChI Key :ZEMZPXWZVTUONV-UHFFFAOYSA-N
M.W : 393.54 Pubchem ID :2734217
Synonyms :

Calculated chemistry of [ 213697-53-1 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.54
Num. rotatable bonds : 5
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 128.21
TPSA : 16.83 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.51
Log Po/w (XLOGP3) : 6.86
Log Po/w (WLOGP) : 7.19
Log Po/w (MLOGP) : 5.94
Log Po/w (SILICOS-IT) : 6.88
Consensus Log Po/w : 6.28

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.59
Solubility : 0.000101 mg/ml ; 0.000000258 mol/l
Class : Poorly soluble
Log S (Ali) : -7.02
Solubility : 0.0000373 mg/ml ; 0.0000000948 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -7.93
Solubility : 0.00000457 mg/ml ; 0.0000000116 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.32

Safety of [ 213697-53-1 ]

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 [ 213697-53-1 ]

* 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 [ 213697-53-1 ]
  • Downstream synthetic route of [ 213697-53-1 ]

[ 213697-53-1 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 694-80-4 ]
  • [ 698-01-1 ]
  • [ 16523-54-9 ]
  • [ 213697-53-1 ]
Reference: [1] Journal of Organic Chemistry, 2000, vol. 65, # 17, p. 5334 - 5341
[2] Advanced Synthesis and Catalysis, 2006, vol. 348, # 1-2, p. 23 - 39
  • 2
  • [ 694-80-4 ]
  • [ 698-00-0 ]
  • [ 16523-54-9 ]
  • [ 213697-53-1 ]
Reference: [1] Advanced Synthesis and Catalysis, 2001, vol. 343, # 8, p. 789 - 794
  • 3
  • [ 931-51-1 ]
  • [ 213697-53-1 ]
Reference: [1] Advanced Synthesis and Catalysis, 2006, vol. 348, # 1-2, p. 23 - 39
[2] Advanced Synthesis and Catalysis, 2001, vol. 343, # 8, p. 789 - 794
  • 4
  • [ 95-51-2 ]
  • [ 213697-53-1 ]
Reference: [1] Advanced Synthesis and Catalysis, 2006, vol. 348, # 1-2, p. 23 - 39
  • 5
  • [ 694-80-4 ]
  • [ 542-18-7 ]
  • [ 698-01-1 ]
  • [ 213697-53-1 ]
Reference: [1] Journal of Organic Chemistry, 2000, vol. 65, # 17, p. 5334 - 5341
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