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[ CAS No. 144120-54-7 ] {[proInfo.proName]}

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Chemical Structure| 144120-54-7
Chemical Structure| 144120-54-7
Structure of 144120-54-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 144120-54-7 ]

CAS No. :144120-54-7 MDL No. :MFCD00467718
Formula : C23H23NO6 Boiling Point : -
Linear Structure Formula :- InChI Key :ORKKMGRINLTBPC-FQEVSTJZSA-N
M.W :409.43 Pubchem ID :7020606
Synonyms :
Fmoc-Glu-OAll

Calculated chemistry of [ 144120-54-7 ]

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.26
Num. rotatable bonds : 12
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 110.02
TPSA : 101.93 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.69
Log Po/w (XLOGP3) : 3.51
Log Po/w (WLOGP) : 3.49
Log Po/w (MLOGP) : 2.49
Log Po/w (SILICOS-IT) : 3.64
Consensus Log Po/w : 3.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.09
Solubility : 0.033 mg/ml ; 0.0000806 mol/l
Class : Moderately soluble
Log S (Ali) : -5.33
Solubility : 0.0019 mg/ml ; 0.00000463 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.79
Solubility : 0.000669 mg/ml ; 0.00000163 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.22

Safety of [ 144120-54-7 ]

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 [ 144120-54-7 ]

* 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 [ 144120-54-7 ]
  • Downstream synthetic route of [ 144120-54-7 ]

[ 144120-54-7 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 104091-09-0 ]
  • [ 107-18-6 ]
  • [ 144120-54-7 ]
Reference: [1] Synthesis, 2009, # 5, p. 809 - 814
  • 2
  • [ 71989-18-9 ]
  • [ 144120-54-7 ]
Reference: [1] Tetrahedron Letters, 1993, vol. 34, # 10, p. 1549 - 1552
[2] Tetrahedron Letters, 1993, vol. 34, # 10, p. 1549 - 1552
[3] Tetrahedron Letters, 1992, vol. 33, # 32, p. 4557 - 4560
[4] Chemistry - A European Journal, 2015, vol. 21, # 25, p. 9249 - 9255
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[ 144120-54-7 ]

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