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[ CAS No. 54107-66-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 54107-66-3
Chemical Structure| 54107-66-3
Chemical Structure| 54107-66-3
Structure of 54107-66-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 54107-66-3 ]

CAS No. :54107-66-3 MDL No. :MFCD12079198
Formula : C11H12O4 Boiling Point : -
Linear Structure Formula :- InChI Key :XZDATLYQNQGRDB-UHFFFAOYSA-N
M.W : 208.21 Pubchem ID :12777086
Synonyms :

Calculated chemistry of [ 54107-66-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.0
TPSA : 44.76 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.19
Log Po/w (XLOGP3) : 1.32
Log Po/w (WLOGP) : 1.67
Log Po/w (MLOGP) : 0.45
Log Po/w (SILICOS-IT) : 2.38
Consensus Log Po/w : 1.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.13
Solubility : 1.56 mg/ml ; 0.00747 mol/l
Class : Soluble
Log S (Ali) : -1.86
Solubility : 2.87 mg/ml ; 0.0138 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.12
Solubility : 0.159 mg/ml ; 0.000762 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.26

Safety of [ 54107-66-3 ]

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 [ 54107-66-3 ]

* 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 [ 54107-66-3 ]
  • Downstream synthetic route of [ 54107-66-3 ]

[ 54107-66-3 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 59887-91-1 ]
  • [ 54107-66-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2018, vol. 28, # 11, p. 2098 - 2102
[2] Patent: KR2018/64130, 2018, A, . Location in patent: Paragraph 0196; 0201-0202
  • 2
  • [ 854678-45-8 ]
  • [ 54107-66-3 ]
Reference: [1] Structural Chemistry, 2011, vol. 22, # 1, p. 161 - 166
[2] Journal of the Chemical Society, 1936, p. 1834,1837
[3] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1983, vol. 22, # 11, p. 1119 - 1121
[4] Natural Product Research, 2012, vol. 26, # 16, p. 1473 - 1482
  • 3
  • [ 500-99-2 ]
  • [ 54107-66-3 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1983, vol. 22, # 11, p. 1119 - 1121
[2] Journal of the Chemical Society, 1936, p. 1834,1837
[3] Structural Chemistry, 2011, vol. 22, # 1, p. 161 - 166
[4] Natural Product Research, 2012, vol. 26, # 16, p. 1473 - 1482
  • 4
  • [ 90-24-4 ]
  • [ 54107-66-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2018, vol. 28, # 11, p. 2098 - 2102
[2] Patent: KR2018/64130, 2018, A,
  • 5
  • [ 621-23-8 ]
  • [ 54107-66-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2018, vol. 28, # 11, p. 2098 - 2102
  • 6
  • [ 832-58-6 ]
  • [ 54107-66-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2018, vol. 28, # 11, p. 2098 - 2102
  • 7
  • [ 501428-25-7 ]
  • [ 54107-66-3 ]
Reference: [1] Australian Journal of Chemistry, 2008, vol. 61, # 2, p. 122 - 130
  • 8
  • [ 54107-66-3 ]
  • [ 365564-10-9 ]
  • [ 855-97-0 ]
Reference: [1] Organic and Biomolecular Chemistry, 2015, vol. 14, # 2, p. 777 - 784
[2] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 11, p. 2613 - 2616
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