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[ CAS No. 23478-25-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 23478-25-3
Chemical Structure| 23478-25-3
Chemical Structure| 23478-25-3
Structure of 23478-25-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 23478-25-3 ]

CAS No. :23478-25-3 MDL No. :MFCD00522625
Formula : C15H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :IIFFDQOHESPFOL-MDZDMXLPSA-N
M.W : 239.27 Pubchem ID :721434
Synonyms :

Calculated chemistry of [ 23478-25-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 72.39
TPSA : 49.33 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 3.25
Log Po/w (WLOGP) : 2.74
Log Po/w (MLOGP) : 2.57
Log Po/w (SILICOS-IT) : 2.66
Consensus Log Po/w : 2.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.6
Solubility : 0.0601 mg/ml ; 0.000251 mol/l
Class : Soluble
Log S (Ali) : -3.96
Solubility : 0.0263 mg/ml ; 0.00011 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.44
Solubility : 0.00877 mg/ml ; 0.0000366 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.19

Safety of [ 23478-25-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 23478-25-3 ]

* 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 [ 23478-25-3 ]

[ 23478-25-3 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 201230-82-2 ]
  • [ 536-74-3 ]
  • [ 591-27-5 ]
  • [ 23478-25-3 ]
Reference: [1] ACS Catalysis, 2017, vol. 7, # 3, p. 2220 - 2229
  • 2
  • [ 621-82-9 ]
  • [ 591-27-5 ]
  • [ 23478-25-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 5, p. 1206 - 1211
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