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[ CAS No. 204777-78-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 204777-78-6
Chemical Structure| 204777-78-6
Structure of 204777-78-6 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 204777-78-6 ]

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Product Details of [ 204777-78-6 ]

CAS No. :204777-78-6 MDL No. :MFCD01631658
Formula : C34H42N2O6 Boiling Point : -
Linear Structure Formula :- InChI Key :LHJJUCZESVFWSO-MHZLTWQESA-N
M.W : 574.71 Pubchem ID :135443653
Synonyms :
Fmoc-L-Lys(ivDde)-OH

Calculated chemistry of [ 204777-78-6 ]

Physicochemical Properties

Num. heavy atoms : 42
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.47
Num. rotatable bonds : 14
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 162.44
TPSA : 121.8 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.99
Log Po/w (XLOGP3) : 6.76
Log Po/w (WLOGP) : 6.0
Log Po/w (MLOGP) : 2.97
Log Po/w (SILICOS-IT) : 6.5
Consensus Log Po/w : 5.24

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -6.95
Solubility : 0.0000646 mg/ml ; 0.000000112 mol/l
Class : Poorly soluble
Log S (Ali) : -9.12
Solubility : 0.000000432 mg/ml ; 0.0000000008 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.39
Solubility : 0.000000234 mg/ml ; 0.0000000004 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 5.53

Safety of [ 204777-78-6 ]

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 [ 204777-78-6 ]

* 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 [ 204777-78-6 ]
  • Downstream synthetic route of [ 204777-78-6 ]

[ 204777-78-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 105047-45-8 ]
  • [ 172611-72-2 ]
  • [ 204777-78-6 ]
Reference: [1] Tetrahedron Letters, 1998, vol. 39, # 12, p. 1603 - 1606
  • 2
  • [ 503-74-2 ]
  • [ 204777-78-6 ]
Reference: [1] Tetrahedron Letters, 1998, vol. 39, # 12, p. 1603 - 1606
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