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[ CAS No. 122555-04-8 ] {[proInfo.proName]}

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Chemical Structure| 122555-04-8
Chemical Structure| 122555-04-8
Structure of 122555-04-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 122555-04-8 ]

CAS No. :122555-04-8 MDL No. :MFCD06659983
Formula : C11H13NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :ZXSBHXZKWRIEIA-JTQLQIEISA-N
M.W : 207.23 Pubchem ID :6420123
Synonyms :
L-4-Acetylphenylalanine

Calculated chemistry of [ 122555-04-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.27
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 55.7
TPSA : 80.39 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.57 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.08
Log Po/w (XLOGP3) : -1.42
Log Po/w (WLOGP) : 0.84
Log Po/w (MLOGP) : -1.45
Log Po/w (SILICOS-IT) : 1.28
Consensus Log Po/w : 0.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.26
Solubility : 113.0 mg/ml ; 0.547 mol/l
Class : Very soluble
Log S (Ali) : 0.23
Solubility : 355.0 mg/ml ; 1.71 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -2.21
Solubility : 1.28 mg/ml ; 0.00619 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 122555-04-8 ]

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 [ 122555-04-8 ]

* 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.

  • Downstream synthetic route of [ 122555-04-8 ]

[ 122555-04-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 18910-27-5 ]
  • [ 122555-04-8 ]
  • 2
  • [ 2361-96-8 ]
  • [ 122555-04-8 ]
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