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[ CAS No. 47173-80-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 47173-80-8
Chemical Structure| 47173-80-8
Structure of 47173-80-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 47173-80-8 ]

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Product Details of [ 47173-80-8 ]

CAS No. :47173-80-8 MDL No. :MFCD00038248
Formula : C15H21NO5 Boiling Point : No data available
Linear Structure Formula :- InChI Key :DMBKPDOAQVGTST-GFCCVEGCSA-N
M.W : 295.33 Pubchem ID :2733693
Synonyms :

Calculated chemistry of [ 47173-80-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.47
Num. rotatable bonds : 9
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 77.23
TPSA : 84.86 ?2

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) : -6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.41
Log Po/w (XLOGP3) : 1.9
Log Po/w (WLOGP) : 2.03
Log Po/w (MLOGP) : 1.41
Log Po/w (SILICOS-IT) : 1.6
Consensus Log Po/w : 1.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.49
Solubility : 0.966 mg/ml ; 0.00327 mol/l
Class : Soluble
Log S (Ali) : -3.3
Solubility : 0.146 mg/ml ; 0.000496 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.31
Solubility : 0.144 mg/ml ; 0.000488 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.21

Safety of [ 47173-80-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 47173-80-8 ]

* 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 [ 47173-80-8 ]

[ 47173-80-8 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 13734-41-3 ]
  • [ 13139-15-6 ]
  • [ 15761-38-3 ]
  • [ 2488-15-5 ]
  • [ 13726-85-7 ]
  • [ 13734-34-4 ]
  • [ 15260-10-3 ]
  • [ 47173-80-8 ]
  • [ 13836-37-8 ]
  • [ 73821-95-1 ]
  • [ 47355-10-2 ]
  • [ 65420-40-8 ]
  • HXQGTFTSDYSKYLDERRAQDFVQWLMNT-NH2; X=D-Ser [ No CAS ]
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