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[ CAS No. 185346-09-2 ] {[proInfo.proName]}

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Chemical Structure| 185346-09-2
Chemical Structure| 185346-09-2
Structure of 185346-09-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 185346-09-2 ]

CAS No. :185346-09-2 MDL No. :MFCD05861599
Formula : C25H19N3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :BZSJUFJXCHHRHW-LUKWVAJMSA-N
M.W : 393.44 Pubchem ID :10644286
Synonyms :

Calculated chemistry of [ 185346-09-2 ]

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.24
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 120.04
TPSA : 56.07 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.38
Log Po/w (XLOGP3) : 4.18
Log Po/w (WLOGP) : 2.56
Log Po/w (MLOGP) : 3.76
Log Po/w (SILICOS-IT) : 5.42
Consensus Log Po/w : 3.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.22
Solubility : 0.00235 mg/ml ; 0.00000596 mol/l
Class : Moderately soluble
Log S (Ali) : -5.07
Solubility : 0.00338 mg/ml ; 0.00000859 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.82
Solubility : 0.00000602 mg/ml ; 0.0000000153 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.76

Safety of [ 185346-09-2 ]

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

Application In Synthesis of [ 185346-09-2 ]

* 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 [ 185346-09-2 ]
  • Downstream synthetic route of [ 185346-09-2 ]

[ 185346-09-2 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 2893-33-6 ]
  • [ 7480-35-5 ]
  • [ 185346-09-2 ]
Reference: [1] Angewandte Chemie - International Edition, 2012, vol. 51, # 4, p. 989 - 992
[2] Organic Letters, 2011, vol. 13, # 21, p. 5754 - 5757
  • 2
  • [ 3739-94-4 ]
  • [ 185346-09-2 ]
Reference: [1] Organic letters, 2000, vol. 2, # 7, p. 1001 - 1004
  • 3
  • [ 2893-33-6 ]
  • [ 185346-09-2 ]
Reference: [1] Tetrahedron Letters, 2005, vol. 46, # 27, p. 4543 - 4546
  • 4
  • [ 3739-94-4 ]
  • [ 185346-09-2 ]
Reference: [1] Journal of Organic Chemistry, 1996, vol. 61, # 26, p. 9629 - 9630
  • 5
  • [ 7480-35-5 ]
  • [ 185346-09-2 ]
Reference: [1] Journal of Organic Chemistry, 1996, vol. 61, # 26, p. 9629 - 9630
  • 6
  • [ 55309-58-5 ]
  • [ 7480-35-5 ]
  • [ 185346-09-2 ]
Reference: [1] Tetrahedron Letters, 2005, vol. 46, # 27, p. 4543 - 4546
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