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[ CAS No. 150009-58-8 ] {[proInfo.proName]}

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Chemical Structure| 150009-58-8
Chemical Structure| 150009-58-8
Structure of 150009-58-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 150009-58-8 ]

CAS No. :150009-58-8 MDL No. :MFCD00273445
Formula : C26H23NO6 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W :445.46 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 150009-58-8 ]

Physicochemical Properties

Num. heavy atoms : 33
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.19
Num. rotatable bonds : 11
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 120.56
TPSA : 101.93 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.81
Log Po/w (XLOGP3) : 4.01
Log Po/w (WLOGP) : 3.96
Log Po/w (MLOGP) : 2.97
Log Po/w (SILICOS-IT) : 3.94
Consensus Log Po/w : 3.54

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -4.81
Solubility : 0.00697 mg/ml ; 0.0000156 mol/l
Class : Moderately soluble
Log S (Ali) : -5.85
Solubility : 0.000625 mg/ml ; 0.0000014 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.42
Solubility : 0.000017 mg/ml ; 0.0000000381 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.37

Safety of [ 150009-58-8 ]

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 [ 150009-58-8 ]

* 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 [ 150009-58-8 ]
  • Downstream synthetic route of [ 150009-58-8 ]

[ 150009-58-8 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 150009-58-8 ]
  • [ 129460-09-9 ]
Reference: [1] Journal of the Chemical Society. Perkin Transactions 1, 2002, # 8, p. 1042 - 1049
  • 2
  • [ 2177-63-1 ]
  • [ 28920-43-6 ]
  • [ 150009-58-8 ]
Reference: [1] Journal of Natural Products, 2017, vol. 80, # 7, p. 2136 - 2140
  • 3
  • [ 28920-43-6 ]
  • [ 104-15-4 ]
  • [ 617-45-8 ]
  • [ 100-51-6 ]
  • [ 150009-58-8 ]
Reference: [1] Chemical communications (Cambridge, England), 2001, # 19, p. 1908 - 1909
  • 4
  • [ 100-51-6 ]
  • [ 150009-58-8 ]
Reference: [1] Journal of Natural Products, 2017, vol. 80, # 7, p. 2136 - 2140
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