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[ CAS No. 114676-67-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 114676-67-4
Chemical Structure| 114676-67-4
Structure of 114676-67-4 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 114676-67-4 ]

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Product Details of [ 114676-67-4 ]

CAS No. :114676-67-4 MDL No. :MFCD08752960
Formula : C16H33NO4Si Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 331.52 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 114676-67-4 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.94
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 95.55
TPSA : 59.0 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.95
Log Po/w (XLOGP3) : 3.33
Log Po/w (WLOGP) : 3.0
Log Po/w (MLOGP) : 1.65
Log Po/w (SILICOS-IT) : 0.57
Consensus Log Po/w : 2.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.53
Solubility : 0.0975 mg/ml ; 0.000294 mol/l
Class : Soluble
Log S (Ali) : -4.25
Solubility : 0.0188 mg/ml ; 0.0000568 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.4
Solubility : 1.33 mg/ml ; 0.00402 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 4.86

Safety of [ 114676-67-4 ]

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 [ 114676-67-4 ]

* 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 [ 114676-67-4 ]
  • Downstream synthetic route of [ 114676-67-4 ]

[ 114676-67-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 114676-67-4 ]
  • [ 114676-93-6 ]
Reference: [1] Journal of the American Chemical Society, 2006, vol. 128, # 4, p. 1040 - 1041
[2] Journal of Medicinal Chemistry, 1988, vol. 31, # 8, p. 1598 - 1611
[3] ACS Medicinal Chemistry Letters, 2013, vol. 4, # 10, p. 969 - 973
  • 2
  • [ 114676-67-4 ]
  • [ 348165-62-8 ]
Reference: [1] Journal of the American Chemical Society, 2006, vol. 128, # 4, p. 1040 - 1041
[2] Journal of the American Chemical Society, 2006, vol. 128, # 4, p. 1040 - 1041
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