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[ CAS No. 910129-15-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 910129-15-6
Chemical Structure| 910129-15-6
Structure of 910129-15-6 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 910129-15-6 ]

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Product Details of [ 910129-15-6 ]

CAS No. :910129-15-6 MDL No. :MFCD23135645
Formula : C15H22FN3O6 Boiling Point : -
Linear Structure Formula :- InChI Key :WBAXSXXYPPILCT-DGHYOTGBSA-N
M.W : 359.35 Pubchem ID :57355711
Synonyms :

Calculated chemistry of [ 910129-15-6 ]

Physicochemical Properties

Num. heavy atoms : 25
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.67
Num. rotatable bonds : 7
Num. H-bond acceptors : 8.0
Num. H-bond donors : 3.0
Molar Refractivity : 85.25
TPSA : 122.91 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 0.45
Log Po/w (WLOGP) : 0.52
Log Po/w (MLOGP) : 0.53
Log Po/w (SILICOS-IT) : -0.02
Consensus Log Po/w : 0.72

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.07
Solubility : 3.08 mg/ml ; 0.00857 mol/l
Class : Soluble
Log S (Ali) : -2.6
Solubility : 0.904 mg/ml ; 0.00252 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.51
Solubility : 11.2 mg/ml ; 0.0312 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.78

Safety of [ 910129-15-6 ]

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 [ 910129-15-6 ]

* 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.

  • Upstream synthesis route of [ 910129-15-6 ]
  • Downstream synthetic route of [ 910129-15-6 ]

[ 910129-15-6 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 1341231-51-3 ]
  • [ 910129-15-6 ]
Reference: [1] European Journal of Medicinal Chemistry, 2012, vol. 54, p. 690 - 696
  • 2
  • [ 137-32-6 ]
  • [ 910129-15-6 ]
Reference: [1] European Journal of Medicinal Chemistry, 2012, vol. 54, p. 690 - 696
  • 3
  • [ 100980-71-0 ]
  • [ 910129-15-6 ]
Reference: [1] European Journal of Medicinal Chemistry, 2012, vol. 54, p. 690 - 696
  • 4
  • [ 161599-46-8 ]
  • [ 910129-15-6 ]
Reference: [1] European Journal of Medicinal Chemistry, 2012, vol. 54, p. 690 - 696
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