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[ CAS No. 198561-07-8 ] {[proInfo.proName]}

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Chemical Structure| 198561-07-8
Chemical Structure| 198561-07-8
Structure of 198561-07-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 198561-07-8 ]

CAS No. :198561-07-8 MDL No. :MFCD01075095
Formula : C20H17NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :DJGMNCKHNMRKFM-SFHVURJKSA-N
M.W : 335.35 Pubchem ID :2734461
Synonyms :
Fmoc-Pra-OH

Calculated chemistry of [ 198561-07-8 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.2
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 92.95
TPSA : 75.63 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.55
Log Po/w (XLOGP3) : 3.26
Log Po/w (WLOGP) : 3.08
Log Po/w (MLOGP) : 2.7
Log Po/w (SILICOS-IT) : 3.15
Consensus Log Po/w : 2.95

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 : 0.0456 mg/ml ; 0.000136 mol/l
Class : Soluble
Log S (Ali) : -4.52
Solubility : 0.0101 mg/ml ; 0.00003 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.98
Solubility : 0.0035 mg/ml ; 0.0000104 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.88

Safety of [ 198561-07-8 ]

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 [ 198561-07-8 ]

* 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 [ 198561-07-8 ]
  • Downstream synthetic route of [ 198561-07-8 ]

[ 198561-07-8 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 198561-07-8 ]
  • [ 146549-21-5 ]
Reference: [1] Chemical Communications, 2013, vol. 49, # 71, p. 7840 - 7841
  • 2
  • [ 23235-01-0 ]
  • [ 102774-86-7 ]
  • [ 198561-07-8 ]
Reference: [1] Chemical Communications, 2011, vol. 47, # 9, p. 2589 - 2591
[2] Journal of Polymer Science, Part A: Polymer Chemistry, 2012, vol. 50, # 10, p. 2008 - 2018
  • 3
  • [ 857335-00-3 ]
  • [ 198561-07-8 ]
Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 34, p. 14011 - 14018
[2] Journal of Organic Chemistry, 2009, vol. 74, # 5, p. 2193 - 2196
  • 4
  • [ 23235-01-0 ]
  • [ 82911-69-1 ]
  • [ 198561-07-8 ]
Reference: [1] Synlett, 2012, vol. 23, # 18, p. 2643 - 2646,4
[2] Synlett, 2012, vol. 23, # 18, p. 2643 - 2646
  • 5
  • [ 71460-15-6 ]
  • [ 198561-07-8 ]
Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 34, p. 14011 - 14018
  • 6
  • [ 326667-54-3 ]
  • [ 198561-07-8 ]
Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 34, p. 14011 - 14018
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