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[ CAS No. 117570-53-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 117570-53-3
Chemical Structure| 117570-53-3
Structure of 117570-53-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 117570-53-3 ]

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Alternatived Products of [ 117570-53-3 ]

Product Details of [ 117570-53-3 ]

CAS No. :117570-53-3 MDL No. :MFCD00870555
Formula : C17H14O4 Boiling Point : -
Linear Structure Formula :- InChI Key :XGOYIMQSIKSOBS-UHFFFAOYSA-N
M.W : 282.29 Pubchem ID :123964
Synonyms :
DMXAA;ASA-404;AS1404;5,6-Dimethylxanthenone-4-acetic Acid;NSC 640488

Calculated chemistry of [ 117570-53-3 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 14
Fraction Csp3 : 0.18
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 81.47
TPSA : 67.51 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) : -5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.31
Log Po/w (XLOGP3) : 3.15
Log Po/w (WLOGP) : 3.19
Log Po/w (MLOGP) : 2.08
Log Po/w (SILICOS-IT) : 4.22
Consensus Log Po/w : 2.99

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.94
Solubility : 0.0327 mg/ml ; 0.000116 mol/l
Class : Soluble
Log S (Ali) : -4.24
Solubility : 0.0163 mg/ml ; 0.0000579 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.84
Solubility : 0.000412 mg/ml ; 0.00000146 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.01

Safety of [ 117570-53-3 ]

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 [ 117570-53-3 ]

* 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 [ 117570-53-3 ]
  • Downstream synthetic route of [ 117570-53-3 ]

[ 117570-53-3 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 1415114-04-3 ]
  • [ 117570-53-3 ]
Reference: [1] Patent: US2010/99754, 2010, A1, . Location in patent: Page/Page column 7
  • 2
  • [ 117570-93-1 ]
  • [ 117570-53-3 ]
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 27, p. 3945 - 3947
[2] Journal of Medicinal Chemistry, 1991, vol. 34, # 1, p. 217 - 222
[3] European Journal of Medicinal Chemistry, 2002, vol. 37, # 10, p. 825 - 828
[4] Patent: WO2009/156459, 2009, A1, . Location in patent: Page/Page column 6-7
[5] Patent: WO2009/53681, 2009, A1, . Location in patent: Page/Page column 31
  • 3
  • [ 1021381-69-0 ]
  • [ 117570-53-3 ]
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 27, p. 3945 - 3947
  • 4
  • [ 20205-43-0 ]
  • [ 117570-53-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 1, p. 217 - 222
  • 5
  • [ 6579-44-8 ]
  • [ 117570-53-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 1, p. 217 - 222
  • 6
  • [ 50419-58-4 ]
  • [ 117570-53-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 1, p. 217 - 222
  • 7
  • [ 129833-31-4 ]
  • [ 117570-53-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 1, p. 217 - 222
  • 8
  • [ 87-59-2 ]
  • [ 117570-53-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 1, p. 217 - 222
  • 9
  • [ 526-75-0 ]
  • [ 117570-53-3 ]
Reference: [1] Patent: US2010/99754, 2010, A1,
  • 10
  • [ 1035912-43-6 ]
  • [ 117570-53-3 ]
Reference: [1] Patent: US2010/99754, 2010, A1,
  • 11
  • [ 1035912-41-4 ]
  • [ 117570-53-3 ]
Reference: [1] Patent: US2010/99754, 2010, A1,
  • 12
  • [ 503821-94-1 ]
  • [ 117570-53-3 ]
Reference: [1] Patent: US2010/99754, 2010, A1,
  • 13
  • [ 37621-79-7 ]
  • [ 117570-53-3 ]
Reference: [1] Patent: US2010/99754, 2010, A1,
  • 14
  • [ 117571-22-9 ]
  • [ 117570-53-3 ]
Reference: [1] European Journal of Medicinal Chemistry, 2002, vol. 37, # 10, p. 825 - 828
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