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[ CAS No. 52522-49-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 52522-49-3
Chemical Structure| 52522-49-3
Structure of 52522-49-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 52522-49-3 ]

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Product Details of [ 52522-49-3 ]

CAS No. :52522-49-3 MDL No. :MFCD00038477
Formula : C33H31NO8 Boiling Point : -
Linear Structure Formula :- InChI Key :VBDBDZHLJKDSSB-UFRUDBOASA-N
M.W : 569.60 Pubchem ID :97076
Synonyms :

Calculated chemistry of [ 52522-49-3 ]

Physicochemical Properties

Num. heavy atoms : 42
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.24
Num. rotatable bonds : 14
Num. H-bond acceptors : 8.0
Num. H-bond donors : 0.0
Molar Refractivity : 155.88
TPSA : 109.04 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.32
Log Po/w (XLOGP3) : 5.63
Log Po/w (WLOGP) : 5.41
Log Po/w (MLOGP) : 2.81
Log Po/w (SILICOS-IT) : 3.67
Consensus Log Po/w : 4.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.42
Solubility : 0.000218 mg/ml ; 0.000000383 mol/l
Class : Poorly soluble
Log S (Ali) : -7.68
Solubility : 0.0000118 mg/ml ; 0.0000000207 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -9.52
Solubility : 0.000000171 mg/ml ; 0.0000000003 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 5.31

Safety of [ 52522-49-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 52522-49-3 ]

* 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 [ 52522-49-3 ]
  • Downstream synthetic route of [ 52522-49-3 ]

[ 52522-49-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 52522-49-3 ]
  • [ 5536-17-4 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 2304 - 2309
[2] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 2304 - 2309
[3] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 2304 - 2309
  • 2
  • [ 52522-49-3 ]
  • [ 4060-34-8 ]
  • [ 143482-58-0 ]
  • [ 146-78-1 ]
Reference: [1] Patent: US5180824, 1993, A,
  • 3
  • [ 37776-25-3 ]
  • [ 122-04-3 ]
  • [ 52522-49-3 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1980, p. 2304 - 2309
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