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[ CAS No. 25063-69-8 ] {[proInfo.proName]}

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Chemical Structure| 25063-69-8
Chemical Structure| 25063-69-8
Structure of 25063-69-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 25063-69-8 ]

CAS No. :25063-69-8 MDL No. :MFCD00170987
Formula : C13H14N2O5 Boiling Point : -
Linear Structure Formula :- InChI Key :RRLXNXFZXSSOGO-UHFFFAOYSA-N
M.W : 278.26 Pubchem ID :4255799
Synonyms :

Calculated chemistry of [ 25063-69-8 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.31
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 68.9
TPSA : 86.75 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.66
Log Po/w (XLOGP3) : 1.68
Log Po/w (WLOGP) : 1.03
Log Po/w (MLOGP) : 0.56
Log Po/w (SILICOS-IT) : 1.45
Consensus Log Po/w : 1.48

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.65
Solubility : 0.626 mg/ml ; 0.00225 mol/l
Class : Soluble
Log S (Ali) : -3.12
Solubility : 0.213 mg/ml ; 0.000765 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.36
Solubility : 0.121 mg/ml ; 0.000434 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.95

Safety of [ 25063-69-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 25063-69-8 ]

* 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.

  • Upstream synthesis route of [ 25063-69-8 ]
  • Downstream synthetic route of [ 25063-69-8 ]

[ 25063-69-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 25063-69-8 ]
  • [ 249889-68-7 ]
Reference: [1] Patent: US2014/336182, 2014, A1,
[2] Patent: WO2008/124083, 2008, A2,
[3] Patent: WO2007/113548, 2007, A1,
  • 2
  • [ 25063-69-8 ]
  • [ 881658-92-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2018, vol. 61, # 13, p. 5692 - 5703
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