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[ CAS No. 2864-50-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2864-50-8
Chemical Structure| 2864-50-8
Structure of 2864-50-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2864-50-8 ]

CAS No. :2864-50-8 MDL No. :MFCD00079091
Formula : C27H45NaO4S Boiling Point : -
Linear Structure Formula :- InChI Key :LMPVQXVJTZWENW-KPNWGBFJSA-M
M.W : 488.69 Pubchem ID :23679068
Synonyms :
Cholesterol Sulfate (sodium salt);Sodium Cholesteryl Sulfate;SCS

Calculated chemistry of [ 2864-50-8 ]

Physicochemical Properties

Num. heavy atoms : 33
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.93
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 132.22
TPSA : 74.81 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : -6.03
Log Po/w (XLOGP3) : 8.16
Log Po/w (WLOGP) : 7.95
Log Po/w (MLOGP) : 5.51
Log Po/w (SILICOS-IT) : 4.79
Consensus Log Po/w : 4.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -7.55
Solubility : 0.0000138 mg/ml ; 0.0000000283 mol/l
Class : Poorly soluble
Log S (Ali) : -9.59
Solubility : 0.000000126 mg/ml ; 0.0000000003 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.37
Solubility : 0.0021 mg/ml ; 0.0000043 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 6.37

Safety of [ 2864-50-8 ]

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 [ 2864-50-8 ]

* 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 [ 2864-50-8 ]
  • Downstream synthetic route of [ 2864-50-8 ]

[ 2864-50-8 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 57-88-5 ]
  • [ 2864-50-8 ]
Reference:
  • 2
  • [ 3381-54-2 ]
  • [ 2864-50-8 ]
Reference: [1] Journal of the Chemical Society, 1957, p. 3893,3899
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Cholesterolsulfate

Reason: Free-Salt