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[ CAS No. 94744-50-0 ] {[proInfo.proName]}

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Chemical Structure| 94744-50-0
Chemical Structure| 94744-50-0
Structure of 94744-50-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 94744-50-0 ]

CAS No. :94744-50-0 MDL No. :MFCD00151913
Formula : C19H19NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :HOZZVEPRYYCBTO-UHFFFAOYSA-N
M.W :325.36 Pubchem ID :2756096
Synonyms :
Fmoc-Aib-OH

Calculated chemistry of [ 94744-50-0 ]

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.26
Num. rotatable bonds : 6
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 90.02
TPSA : 75.63 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.26
Log Po/w (XLOGP3) : 3.24
Log Po/w (WLOGP) : 3.39
Log Po/w (MLOGP) : 2.55
Log Po/w (SILICOS-IT) : 2.77
Consensus Log Po/w : 2.84

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.87
Solubility : 0.0436 mg/ml ; 0.000134 mol/l
Class : Soluble
Log S (Ali) : -4.5
Solubility : 0.0103 mg/ml ; 0.0000315 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.27
Solubility : 0.00173 mg/ml ; 0.00000532 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.46

Safety of [ 94744-50-0 ]

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 [ 94744-50-0 ]

* 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 [ 94744-50-0 ]
  • Downstream synthetic route of [ 94744-50-0 ]

[ 94744-50-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 28920-43-6 ]
  • [ 5938-34-1 ]
  • [ 94744-50-0 ]
Reference: [1] Chemistry - A European Journal, 1998, vol. 4, # 3, p. 425 - 433
[2] Journal of Organic Chemistry, 2012, vol. 77, # 23, p. 10575 - 10582
  • 2
  • [ 28920-43-6 ]
  • [ 62-57-7 ]
  • [ 94744-50-0 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 2001, vol. 40, # 1, p. 70 - 74
  • 3
  • [ 920-66-1 ]
  • [ 1072922-73-6 ]
  • [ 150458-42-7 ]
  • [ 1072922-70-3 ]
  • [ 1072922-67-8 ]
  • [ 94744-50-0 ]
Reference: [1] Journal of the American Chemical Society, 2008, vol. 130, # 44, p. 14382 - 14383
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