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[ CAS No. 255849-24-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 255849-24-2
Chemical Structure| 255849-24-2
Structure of 255849-24-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 255849-24-2 ]

CAS No. :255849-24-2 MDL No. :N/A
Formula : C16H23NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :PXCYFXRTDQJMRL-CYBMUJFWSA-N
M.W : 309.36 Pubchem ID :92154197
Synonyms :

Calculated chemistry of [ 255849-24-2 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.5
Num. rotatable bonds : 9
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 82.15
TPSA : 73.86 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.07
Log Po/w (XLOGP3) : 2.81
Log Po/w (WLOGP) : 2.3
Log Po/w (MLOGP) : 1.93
Log Po/w (SILICOS-IT) : 2.29
Consensus Log Po/w : 2.48

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.14
Solubility : 0.226 mg/ml ; 0.000731 mol/l
Class : Soluble
Log S (Ali) : -4.02
Solubility : 0.0297 mg/ml ; 0.0000959 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.99
Solubility : 0.0316 mg/ml ; 0.000102 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.08

Safety of [ 255849-24-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 255849-24-2 ]

* 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.

  • Downstream synthetic route of [ 255849-24-2 ]

[ 255849-24-2 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 67-56-1 ]
  • 6-(R)-(N-tert-butoxycarbonyl)-3-chloro-phenylalanine ethyl ester](η5-cyclopentadienyl)ruthenium hexafluorophosphate [ No CAS ]
  • [ 255849-24-2 ]
  • 2
  • [ 55477-80-0 ]
  • potassium 3-methoxyphenyltrifluoroborate [ No CAS ]
  • [ 255849-24-2 ]
  • [ 184176-05-4 ]
  • 3
  • [ 255849-24-2 ]
  • [ 73183-34-3 ]
  • methyl (R)-2-((tert-butoxycarbonyl)amino)-3-(3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)propanoate [ No CAS ]
  • 4
  • [ 261380-37-4 ]
  • [ 74-88-4 ]
  • [ 255849-24-2 ]
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