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[ CAS No. 127095-92-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 127095-92-5
Chemical Structure| 127095-92-5
Structure of 127095-92-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 127095-92-5 ]

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Product Details of [ 127095-92-5 ]

CAS No. :127095-92-5 MDL No. :MFCD00133627
Formula : C14H25NO4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :MSZQAQJBXGTSHP-LLVKDONJSA-N
M.W : 271.35 Pubchem ID :2755927
Synonyms :

Calculated chemistry of [ 127095-92-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 73.58
TPSA : 75.63 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.06
Log Po/w (XLOGP3) : 3.65
Log Po/w (WLOGP) : 2.93
Log Po/w (MLOGP) : 1.85
Log Po/w (SILICOS-IT) : 1.73
Consensus Log Po/w : 2.44

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.36
Solubility : 0.118 mg/ml ; 0.000437 mol/l
Class : Soluble
Log S (Ali) : -4.93
Solubility : 0.00321 mg/ml ; 0.0000118 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.1
Solubility : 2.18 mg/ml ; 0.00804 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.12

Safety of [ 127095-92-5 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 127095-92-5 ]

* 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 [ 127095-92-5 ]

[ 127095-92-5 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 5451-55-8 ]
  • [ 127095-92-5 ]
  • [ 71989-26-9 ]
  • [ 331-25-9 ]
  • C34H52FN4O4Pol [ No CAS ]
  • 2
  • [ 111-14-8 ]
  • [ 5451-55-8 ]
  • [ 127095-92-5 ]
  • [ 71989-26-9 ]
  • C33H59N4O4Pol [ No CAS ]
  • 3
  • [ 646-07-1 ]
  • [ 5451-55-8 ]
  • [ 127095-92-5 ]
  • [ 71989-26-9 ]
  • C32H57N4O4Pol [ No CAS ]
  • 4
  • [ 501-81-5 ]
  • [ 5451-55-8 ]
  • [ 127095-92-5 ]
  • [ 71989-26-9 ]
  • C33H52N5O4Pol [ No CAS ]
  • 5
  • [ 501-81-5 ]
  • [ 5451-55-8 ]
  • [ 92122-45-7 ]
  • [ 127095-92-5 ]
  • C33H52N5O4Pol [ No CAS ]
  • 6
  • [ 103-82-2 ]
  • [ 13734-34-4 ]
  • [ 53308-95-5 ]
  • [ 127095-92-5 ]
  • C38H54N5O3Pol [ No CAS ]
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