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[ CAS No. 86123-10-6 ] {[proInfo.proName]}

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Chemical Structure| 86123-10-6
Chemical Structure| 86123-10-6
Structure of 86123-10-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 86123-10-6 ]

CAS No. :86123-10-6 MDL No. :MFCD00062955
Formula : C24H21NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :SJVFAHZPLIXNDH-JOCHJYFZSA-N
M.W :387.43 Pubchem ID :978332
Synonyms :
Fmoc-D-Phe-OH

Calculated chemistry of [ 86123-10-6 ]

Physicochemical Properties

Num. heavy atoms : 29
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.17
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 109.66
TPSA : 75.63 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.71
Log Po/w (XLOGP3) : 4.64
Log Po/w (WLOGP) : 4.22
Log Po/w (MLOGP) : 3.42
Log Po/w (SILICOS-IT) : 4.04
Consensus Log Po/w : 3.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.1
Solubility : 0.0031 mg/ml ; 0.00000801 mol/l
Class : Moderately soluble
Log S (Ali) : -5.95
Solubility : 0.00043 mg/ml ; 0.00000111 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.38
Solubility : 0.0000162 mg/ml ; 0.0000000419 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 3.94

Safety of [ 86123-10-6 ]

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 [ 86123-10-6 ]

* 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 [ 86123-10-6 ]
  • Downstream synthetic route of [ 86123-10-6 ]

[ 86123-10-6 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 86123-10-6 ]
  • [ 58607-69-5 ]
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 2, p. 542 - 545
[2] Molecules, 2018, vol. 23, # 3,
  • 2
  • [ 28920-43-6 ]
  • [ 673-06-3 ]
  • [ 86123-10-6 ]
Reference: [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 19, p. 6456 - 6468
[2] European Journal of Medicinal Chemistry, 2016, vol. 121, p. 592 - 609
  • 3
  • [ 1086452-13-2 ]
  • [ 86123-10-6 ]
Reference: [1] Journal of Organic Chemistry, 2008, vol. 73, # 23, p. 9334 - 9339
  • 4
  • [ 673-06-3 ]
  • [ 82911-69-1 ]
  • [ 86123-10-6 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1995, # 4, p. 723 - 730
[2] Catalysis Science and Technology, 2018, vol. 8, # 19, p. 4994 - 5002
  • 5
  • [ 126727-04-6 ]
  • [ 35661-40-6 ]
  • [ 86123-10-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2015, vol. 54, # 38, p. 11214 - 11218[2] Angew. Chem., 2016, vol. 127, # 38, p. 11366 - 11370,5
[3] Chirality, 2018, vol. 30, # 9, p. 1067 - 1078
  • 6
  • [ 28920-43-6 ]
  • [ 170899-07-7 ]
  • [ 86123-10-6 ]
Reference: [1] Journal of the American Chemical Society, 1997, vol. 119, # 4, p. 656 - 673
  • 7
  • [ 28920-43-6 ]
  • [ 170899-07-7 ]
  • [ 90-82-4 ]
  • [ 86123-10-6 ]
Reference: [1] Journal of the American Chemical Society, 1995, vol. 117, # 32, p. 8488 - 8489
  • 8
  • [ 86123-10-6 ]
  • [ 209252-16-4 ]
Reference: [1] Helvetica Chimica Acta, 1998, vol. 81, # 2, p. 187 - 206
[2] Synthesis, 1998, # 6, p. 837 - 841
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