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[ CAS No. 117106-20-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 117106-20-4
Chemical Structure| 117106-20-4
Chemical Structure| 117106-20-4
Structure of 117106-20-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 117106-20-4 ]

CAS No. :117106-20-4 MDL No. :MFCD02094431
Formula : C24H29NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :VIUVLZHFMIFLHU-VFNWGFHPSA-N
M.W : 411.49 Pubchem ID :7010372
Synonyms :

Calculated chemistry of [ 117106-20-4 ]

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.42
Num. rotatable bonds : 9
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 115.23
TPSA : 76.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.33
Log Po/w (XLOGP3) : 4.14
Log Po/w (WLOGP) : 4.52
Log Po/w (MLOGP) : 2.83
Log Po/w (SILICOS-IT) : 3.56
Consensus Log Po/w : 3.68

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.7
Solubility : 0.00818 mg/ml ; 0.0000199 mol/l
Class : Moderately soluble
Log S (Ali) : -5.44
Solubility : 0.00148 mg/ml ; 0.00000359 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.49
Solubility : 0.00132 mg/ml ; 0.00000321 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.61

Safety of [ 117106-20-4 ]

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 [ 117106-20-4 ]

* 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 [ 117106-20-4 ]
  • Downstream synthetic route of [ 117106-20-4 ]

[ 117106-20-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 42417-72-1 ]
  • [ 28920-43-6 ]
  • [ 117106-20-4 ]
Reference: [1] Tetrahedron, 1988, vol. 44, # 6, p. 1773 - 1782
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