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[ CAS No. 6879-01-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6879-01-2
Chemical Structure| 6879-01-2
Structure of 6879-01-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6879-01-2 ]

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Product Details of [ 6879-01-2 ]

CAS No. :6879-01-2 MDL No. :MFCD11111456
Formula : C22H33NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :GYOGHROCTSEKDY-JJDZUBOLSA-N
M.W : 375.50 Pubchem ID :100781
Synonyms :
Tuberostemonine;NSC 366235;Tuberostemonine, NSC 366235
Chemical Name :(2S,31R,7AR,8R,8aS,11S,11aS,11bR)-8-Ethyl-11-methyl-2-((2S,4S)-4-methyl-5-oxotetrahydrofuran-2-yl)dodecahydroazepino[3,2,1-hi]furo[3,2-e]indol-10(2H)-one

Calculated chemistry of [ 6879-01-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.91
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 106.68
TPSA : 55.84 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.51
Log Po/w (XLOGP3) : 3.9
Log Po/w (WLOGP) : 2.63
Log Po/w (MLOGP) : 3.33
Log Po/w (SILICOS-IT) : 2.26
Consensus Log Po/w : 3.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.49
Solubility : 0.0121 mg/ml ; 0.0000321 mol/l
Class : Moderately soluble
Log S (Ali) : -4.77
Solubility : 0.00636 mg/ml ; 0.0000169 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.67
Solubility : 0.812 mg/ml ; 0.00216 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.85

Safety of [ 6879-01-2 ]

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 [ 6879-01-2 ]

* 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 [ 6879-01-2 ]

[ 6879-01-2 ] Synthesis Path-Upstream   1~24

  • 1
  • [ 486421-64-1 ]
  • [ 6879-01-2 ]
Reference： [1] Journal of the American Chemical Society, 2005, vol. 127, # 1, p. 225 - 235
[2] Journal of the American Chemical Society, 2002, vol. 124, # 50, p. 14848 - 14849
  • 2
  • [ 171523-46-9 ]
  • [ 6879-01-2 ]
Reference： [1] Journal of the American Chemical Society, 2005, vol. 127, # 1, p. 225 - 235
[2] Journal of the American Chemical Society, 2002, vol. 124, # 50, p. 14848 - 14849
  • 3
  • [ 486421-67-4 ]
  • [ 6879-01-2 ]
Reference： [1] Journal of the American Chemical Society, 2005, vol. 127, # 1, p. 225 - 235
[2] Journal of the American Chemical Society, 2002, vol. 124, # 50, p. 14848 - 14849
  • 4
  • [ 486421-53-8 ]
  • [ 6879-01-2 ]
Reference： [1] Journal of the American Chemical Society, 2005, vol. 127, # 1, p. 225 - 235
[2] Journal of the American Chemical Society, 2002, vol. 124, # 50, p. 14848 - 14849
  • 5
  • [ 486421-48-1 ]
  • [ 6879-01-2 ]
Reference： [1] Journal of the American Chemical Society, 2005, vol. 127, # 1, p. 225 - 235
[2] Journal of the American Chemical Society, 2002, vol. 124, # 50, p. 14848 - 14849
  • 6
  • [ 486421-65-2 ]
  • [ 6879-01-2 ]
Reference： [1] Journal of the American Chemical Society, 2005, vol. 127, # 1, p. 225 - 235
[2] Journal of the American Chemical Society, 2002, vol. 124, # 50, p. 14848 - 14849
  • 7
  • [ 486421-58-3 ]
  • [ 6879-01-2 ]
Reference： [1] Journal of the American Chemical Society, 2005, vol. 127, # 1, p. 225 - 235
[2] Journal of the American Chemical Society, 2002, vol. 124, # 50, p. 14848 - 14849
  • 8
  • [ 486421-51-6 ]
  • [ 6879-01-2 ]
Reference： [1] Journal of the American Chemical Society, 2005, vol. 127, # 1, p. 225 - 235
[2] Journal of the American Chemical Society, 2002, vol. 124, # 50, p. 14848 - 14849
  • 9
  • [ 486421-54-9 ]
  • [ 6879-01-2 ]
Reference： [1] Journal of the American Chemical Society, 2005, vol. 127, # 1, p. 225 - 235
[2] Journal of the American Chemical Society, 2002, vol. 124, # 50, p. 14848 - 14849
  • 10
  • [ 486421-55-0 ]
  • [ 6879-01-2 ]
Reference： [1] Journal of the American Chemical Society, 2005, vol. 127, # 1, p. 225 - 235
[2] Journal of the American Chemical Society, 2002, vol. 124, # 50, p. 14848 - 14849
  • 11
  • [ 486421-49-2 ]
  • [ 6879-01-2 ]
Reference： [1] Journal of the American Chemical Society, 2005, vol. 127, # 1, p. 225 - 235
[2] Journal of the American Chemical Society, 2002, vol. 124, # 50, p. 14848 - 14849
  • 12
  • [ 486421-47-0 ]
  • [ 6879-01-2 ]
Reference： [1] Journal of the American Chemical Society, 2005, vol. 127, # 1, p. 225 - 235
[2] Journal of the American Chemical Society, 2002, vol. 124, # 50, p. 14848 - 14849
  • 13
  • [ 486421-62-9 ]
  • [ 6879-01-2 ]
Reference： [1] Journal of the American Chemical Society, 2005, vol. 127, # 1, p. 225 - 235
[2] Journal of the American Chemical Society, 2002, vol. 124, # 50, p. 14848 - 14849
  • 14
  • [ 144534-49-6 ]
  • [ 6879-01-2 ]
Reference： [1] Journal of the American Chemical Society, 2005, vol. 127, # 1, p. 225 - 235
  • 15
  • [ 171523-63-0 ]
  • [ 6879-01-2 ]
Reference： [1] Journal of the American Chemical Society, 2005, vol. 127, # 1, p. 225 - 235
  • 16
  • [ 171523-45-8 ]
  • [ 6879-01-2 ]
Reference： [1] Journal of the American Chemical Society, 2005, vol. 127, # 1, p. 225 - 235
  • 17
  • [ 486421-50-5 ]
  • [ 6879-01-2 ]
Reference： [1] Journal of the American Chemical Society, 2005, vol. 127, # 1, p. 225 - 235
  • 18
  • [ 486421-66-3 ]
  • [ 6879-01-2 ]
Reference： [1] Journal of the American Chemical Society, 2005, vol. 127, # 1, p. 225 - 235
  • 19
  • [ 828921-47-7 ]
  • [ 6879-01-2 ]
Reference： [1] Journal of the American Chemical Society, 2005, vol. 127, # 1, p. 225 - 235
  • 20
  • [ 828921-50-2 ]
  • [ 6879-01-2 ]
Reference： [1] Journal of the American Chemical Society, 2005, vol. 127, # 1, p. 225 - 235
  • 21
  • [ 486421-52-7 ]
  • [ 6879-01-2 ]
Reference： [1] Journal of the American Chemical Society, 2002, vol. 124, # 50, p. 14848 - 14849
  • 22
  • [ 486421-59-4 ]
  • [ 6879-01-2 ]
Reference： [1] Journal of the American Chemical Society, 2002, vol. 124, # 50, p. 14848 - 14849
  • 23
  • [ 486421-61-8 ]
  • [ 6879-01-2 ]
Reference： [1] Journal of the American Chemical Society, 2002, vol. 124, # 50, p. 14848 - 14849
  • 24
  • [ 486421-60-7 ]
  • [ 6879-01-2 ]
Reference： [1] Journal of the American Chemical Society, 2002, vol. 124, # 50, p. 14848 - 14849
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