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[ CAS No. 114747-48-7 ] {[proInfo.proName]}

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Chemical Structure| 114747-48-7
Chemical Structure| 114747-48-7
Structure of 114747-48-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 114747-48-7 ]

CAS No. :114747-48-7 MDL No. :MFCD00329492
Formula : C26H27N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :VBGVMVBBKHCPIQ-UHFFFAOYSA-N
M.W : 413.51 Pubchem ID :4366681
Synonyms :

Calculated chemistry of [ 114747-48-7 ]

Physicochemical Properties

Num. heavy atoms : 31
Num. arom. heavy atoms : 16
Fraction Csp3 : 0.35
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 135.64
TPSA : 37.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.78
Log Po/w (XLOGP3) : 4.82
Log Po/w (WLOGP) : 3.75
Log Po/w (MLOGP) : 3.39
Log Po/w (SILICOS-IT) : 4.63
Consensus Log Po/w : 4.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.76
Solubility : 0.000725 mg/ml ; 0.00000175 mol/l
Class : Moderately soluble
Log S (Ali) : -5.34
Solubility : 0.00191 mg/ml ; 0.00000461 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.54
Solubility : 0.000012 mg/ml ; 0.0000000289 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.13

Safety of [ 114747-48-7 ]

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 [ 114747-48-7 ]

* 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 [ 114747-48-7 ]
  • Downstream synthetic route of [ 114747-48-7 ]

[ 114747-48-7 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 110-91-8 ]
  • [ 118-12-7 ]
  • [ 131-91-9 ]
  • [ 114747-48-7 ]
Reference: [1] Synthesis, 2010, # 20, p. 3418 - 3422
[2] Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals, 2000, vol. 345, p. 647/323 - 652/328
[3] Synthetic Communications, 2004, vol. 34, # 2, p. 315 - 322
  • 2
  • [ 110-91-8 ]
  • [ 118-12-7 ]
  • [ 1198-27-2 ]
  • [ 114747-48-7 ]
Reference: [1] Synthesis, 2005, # 11, p. 1876 - 1880
  • 3
  • [ 5418-63-3 ]
  • [ 114747-48-7 ]
Reference: [1] Tetrahedron, 2005, vol. 61, # 34, p. 8192 - 8198
  • 4
  • [ 118-12-7 ]
  • [ 114747-48-7 ]
Reference: [1] Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals, 1994, vol. 246, p. 17 - 24
[2] Tetrahedron, 2005, vol. 61, # 34, p. 8192 - 8198
  • 5
  • [ 131-91-9 ]
  • [ 114747-48-7 ]
Reference: [1] Molecular Crystals and Liquid Crystals Science and Technology Section A: Molecular Crystals and Liquid Crystals, 1994, vol. 246, p. 17 - 24
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