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[ CAS No. 115186-31-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 115186-31-7
Chemical Structure| 115186-31-7
Structure of 115186-31-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 115186-31-7 ]

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Product Details of [ 115186-31-7 ]

CAS No. :115186-31-7 MDL No. :MFCD00076966
Formula : C26H32N2O6 Boiling Point : No data available
Linear Structure Formula :- InChI Key :JYEVQYFWINBXJU-JOCHJYFZSA-N
M.W : 468.54 Pubchem ID :14019424
Synonyms :

Calculated chemistry of [ 115186-31-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 34
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.42
Num. rotatable bonds : 14
Num. H-bond acceptors : 6.0
Num. H-bond donors : 3.0
Molar Refractivity : 128.14
TPSA : 113.96 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.49
Log Po/w (XLOGP3) : 4.46
Log Po/w (WLOGP) : 4.67
Log Po/w (MLOGP) : 2.8
Log Po/w (SILICOS-IT) : 3.8
Consensus Log Po/w : 3.85

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.89
Solubility : 0.00601 mg/ml ; 0.0000128 mol/l
Class : Moderately soluble
Log S (Ali) : -6.57
Solubility : 0.000125 mg/ml ; 0.000000268 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.95
Solubility : 0.0000526 mg/ml ; 0.000000112 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.51

Safety of [ 115186-31-7 ]

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 [ 115186-31-7 ]

* 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 [ 115186-31-7 ]

[ 115186-31-7 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 35661-60-0 ]
  • [ 86123-10-6 ]
  • [ 115186-31-7 ]
  • [ 84624-17-9 ]
  • [ 170642-27-0 ]
  • C44H58N6O8 [ No CAS ]
  • 2
  • [ 35661-60-0 ]
  • [ 86123-10-6 ]
  • [ 115186-31-7 ]
  • [ 84624-17-9 ]
  • [ 170642-27-0 ]
  • C44H58N6O8 [ No CAS ]
  • 3
  • [ 86123-10-6 ]
  • [ 115186-31-7 ]
  • [ 84624-17-9 ]
  • [ 170642-27-0 ]
  • C47H56N6O8 [ No CAS ]
  • 4
  • [ 35661-60-0 ]
  • [ 86123-10-6 ]
  • [ 115186-31-7 ]
  • [ 170642-27-0 ]
  • C48H58N6O8 [ No CAS ]
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