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[ CAS No. 109392-90-7 ] {[proInfo.proName]}

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Chemical Structure| 109392-90-7
Chemical Structure| 109392-90-7
Structure of 109392-90-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 109392-90-7 ]

CAS No. :109392-90-7 MDL No. :MFCD00075288
Formula : C20H13NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QIYUZWMXMSNPRG-UHFFFAOYSA-N
M.W : 299.32 Pubchem ID :517916
Synonyms :

Calculated chemistry of [ 109392-90-7 ]

Physicochemical Properties

Num. heavy atoms : 23
Num. arom. heavy atoms : 20
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 90.65
TPSA : 39.19 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.79
Log Po/w (XLOGP3) : 4.83
Log Po/w (WLOGP) : 4.61
Log Po/w (MLOGP) : 4.02
Log Po/w (SILICOS-IT) : 4.44
Consensus Log Po/w : 4.14

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.18
Solubility : 0.00196 mg/ml ; 0.00000654 mol/l
Class : Moderately soluble
Log S (Ali) : -5.39
Solubility : 0.00123 mg/ml ; 0.00000411 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.57
Solubility : 0.00000804 mg/ml ; 0.0000000269 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.0

Safety of [ 109392-90-7 ]

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

Application In Synthesis of [ 109392-90-7 ]

* 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.

  • Upstream synthesis route of [ 109392-90-7 ]
  • Downstream synthetic route of [ 109392-90-7 ]

[ 109392-90-7 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 109392-90-7 ]
  • [ 5336-90-3 ]
  • [ 578-95-0 ]
Reference: [1] Journal of the American Chemical Society, 1987, vol. 109, # 17, p. 5189 - 5196
  • 2
  • [ 66074-67-7 ]
  • [ 108-95-2 ]
  • [ 109392-90-7 ]
Reference: [1] Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2008, vol. 70, # 2, p. 394 - 402
[2] Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2010, vol. 75, # 5, p. 1546 - 1551
[3] Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2011, vol. 78, # 1, p. 401 - 409
[4] Journal of Organic Chemistry, 2017, vol. 82, # 5, p. 2450 - 2461
  • 3
  • [ 5132-80-9 ]
  • [ 108-95-2 ]
  • [ 109392-90-7 ]
Reference: [1] Journal of the American Chemical Society, 1987, vol. 109, # 17, p. 5189 - 5196
[2] Journal of Organic Chemistry, 2011, vol. 76, # 4, p. 1072 - 1085
  • 4
  • [ 5336-90-3 ]
  • [ 108-95-2 ]
  • [ 109392-90-7 ]
Reference: [1] Patent: US5491072, 1996, A,
[2] Patent: US5521103, 1996, A,
  • 5
  • [ 5336-90-3 ]
  • [ 109392-90-7 ]
Reference: [1] Journal of the American Chemical Society, 1987, vol. 109, # 17, p. 5189 - 5196
[2] Journal of Organic Chemistry, 2011, vol. 76, # 4, p. 1072 - 1085
[3] Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 2011, vol. 78, # 1, p. 401 - 409
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