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[ CAS No. 94687-10-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 94687-10-2
Chemical Structure| 94687-10-2
Structure of 94687-10-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 94687-10-2 ]

CAS No. :94687-10-2 MDL No. :MFCD28399424
Formula : C20H24O7 Boiling Point : -
Linear Structure Formula :- InChI Key :WXFAFGNQMYMUDX-UHFFFAOYSA-N
M.W : 376.40 Pubchem ID :15128072
Synonyms :

Calculated chemistry of [ 94687-10-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.35
Num. rotatable bonds : 10
Num. H-bond acceptors : 7.0
Num. H-bond donors : 1.0
Molar Refractivity : 98.57
TPSA : 83.45 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.59
Log Po/w (XLOGP3) : 2.97
Log Po/w (WLOGP) : 2.43
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 3.22
Consensus Log Po/w : 2.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.71
Solubility : 0.0728 mg/ml ; 0.000193 mol/l
Class : Soluble
Log S (Ali) : -4.39
Solubility : 0.0155 mg/ml ; 0.0000412 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.98
Solubility : 0.00391 mg/ml ; 0.0000104 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.91

Safety of [ 94687-10-2 ]

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 [ 94687-10-2 ]

* 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 [ 94687-10-2 ]
  • Downstream synthetic route of [ 94687-10-2 ]

[ 94687-10-2 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 94687-10-2 ]
  • [ 10535-17-8 ]
Reference: [1] Journal of the American Chemical Society, 2014, vol. 136, # 4, p. 1218 - 1221
[2] Green Chemistry, 2018, vol. 20, # 16, p. 3761 - 3771
  • 2
  • [ 94687-10-2 ]
  • [ 19513-80-5 ]
Reference: [1] Journal of the American Chemical Society, 2014, vol. 136, # 4, p. 1218 - 1221
[2] Journal of the American Chemical Society, 2014, vol. 136, # 4, p. 1218 - 1221
  • 3
  • [ 13078-21-2 ]
  • [ 120-14-9 ]
  • [ 94687-10-2 ]
Reference: [1] Green Chemistry, 2018, vol. 20, # 16, p. 3761 - 3771
[2] Journal of the American Chemical Society, 2013, vol. 135, # 17, p. 6415 - 6418
[3] Angewandte Chemie, International Edition, 2015, vol. 54, # 1, p. 258 - 262[4] Angewandte Chemie,
[5] Patent: WO2015/138563, 2015, A1, . Location in patent: Page/Page column 24
  • 4
  • [ 93-03-8 ]
  • [ 94687-10-2 ]
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 17, p. 6415 - 6418
[2] Angewandte Chemie, International Edition, 2015, vol. 54, # 1, p. 258 - 262[3] Angewandte Chemie,
[4] Patent: WO2015/138563, 2015, A1,
  • 5
  • [ 90-05-1 ]
  • [ 94687-10-2 ]
Reference: [1] Journal of the American Chemical Society, 2013, vol. 135, # 17, p. 6415 - 6418
[2] Patent: WO2015/138563, 2015, A1,
[3] Green Chemistry, 2018, vol. 20, # 16, p. 3761 - 3771
  • 6
  • [ 10535-17-8 ]
  • [ 94687-10-2 ]
Reference: [1] Patent: WO2015/138563, 2015, A1,
[2] Patent: WO2015/138563, 2015, A1,
[3] Patent: WO2015/138563, 2015, A1,
[4] Patent: WO2015/138563, 2015, A1,
[5] Patent: WO2015/138563, 2015, A1,
  • 7
  • [ 58176-63-9 ]
  • [ 94687-10-2 ]
Reference: [1] Patent: WO2015/138563, 2015, A1,
  • 8
  • [ 56122-34-0 ]
  • [ 94687-10-2 ]
Reference: [1] Patent: WO2015/138563, 2015, A1,
  • 9
  • [ 7382-59-4 ]
  • [ 94687-10-2 ]
Reference: [1] Green Chemistry, 2018, vol. 20, # 16, p. 3761 - 3771
  • 10
  • [ 227300-29-0 ]
  • [ 94687-10-2 ]
Reference: [1] Green Chemistry, 2018, vol. 20, # 16, p. 3761 - 3771
  • 11
  • [ 94687-10-2 ]
  • [ 92409-23-9 ]
Reference: [1] Journal of the American Chemical Society, 2014, vol. 136, # 4, p. 1218 - 1221
[2] Journal of the American Chemical Society, 2014, vol. 136, # 4, p. 1218 - 1221
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