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[ CAS No. 406726-92-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 406726-92-9
Chemical Structure| 406726-92-9
Structure of 406726-92-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 406726-92-9 ]

CAS No. :406726-92-9 MDL No. :MFCD23703114
Formula : C32H47B2NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 531.34 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 406726-92-9 ]

Physicochemical Properties

Num. heavy atoms : 39
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.62
Num. rotatable bonds : 9
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 167.31
TPSA : 41.85 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -3.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 8.66
Log Po/w (WLOGP) : 6.75
Log Po/w (MLOGP) : 3.77
Log Po/w (SILICOS-IT) : 5.75
Consensus Log Po/w : 4.99

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -8.24
Solubility : 0.00000304 mg/ml ; 0.0000000057 mol/l
Class : Poorly soluble
Log S (Ali) : -9.42
Solubility : 0.000000204 mg/ml ; 0.0000000004 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -10.34
Solubility : 0.0000000245 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 4.69

Safety of [ 406726-92-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 406726-92-9 ]

* 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 [ 406726-92-9 ]
  • Downstream synthetic route of [ 406726-92-9 ]

[ 406726-92-9 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 73183-34-3 ]
  • [ 726169-75-1 ]
  • [ 406726-92-9 ]
Reference: [1] Patent: CN107445885, 2017, A, . Location in patent: Paragraph 0150; 0152
[2] Patent: CN107266354, 2017, A, . Location in patent: Paragraph 0137; 0139; 0141
  • 2
  • [ 61676-62-8 ]
  • [ 726169-75-1 ]
  • [ 406726-92-9 ]
Reference: [1] Journal of Organic Chemistry, 2004, vol. 69, # 17, p. 5705 - 5711
[2] Journal of Organic Chemistry, 2008, vol. 73, # 23, p. 9207 - 9213
  • 3
  • [ 111-83-1 ]
  • [ 406726-92-9 ]
Reference: [1] Journal of Organic Chemistry, 2004, vol. 69, # 17, p. 5705 - 5711
[2] Patent: CN107266354, 2017, A,
[3] Patent: CN107445885, 2017, A,
  • 4
  • [ 136630-39-2 ]
  • [ 406726-92-9 ]
Reference: [1] Journal of Organic Chemistry, 2004, vol. 69, # 17, p. 5705 - 5711
[2] Patent: CN107266354, 2017, A,
[3] Patent: CN107445885, 2017, A,
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