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[ CAS No. 557-04-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 557-04-0
Chemical Structure| 557-04-0
Structure of 557-04-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 557-04-0 ]

CAS No. :557-04-0 MDL No. :MFCD00036391
Formula : C36H70MgO4 Boiling Point : -
Linear Structure Formula :- InChI Key :HQKMJHAJHXVSDF-UHFFFAOYSA-L
M.W : 591.24 Pubchem ID :11177
Synonyms :
Stearic Acid Magnesium(II) Salt
Chemical Name :Magnesium(II) Stearate

Calculated chemistry of [ 557-04-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 41
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.94
Num. rotatable bonds : 32
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 176.94
TPSA : 80.26 ?2

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) : 1.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : -41.95
Log Po/w (XLOGP3) : 16.41
Log Po/w (WLOGP) : 10.0
Log Po/w (MLOGP) : 7.28
Log Po/w (SILICOS-IT) : 6.13
Consensus Log Po/w : -0.43

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -11.73
Solubility : 0.0000000011 mg/ml ; 0.0 mol/l
Class : Insoluble
Log S (Ali) : -18.27
Solubility : 3.21e-16 mg/ml ; 5.43e-19 mol/l
Class : Insoluble
Log S (SILICOS-IT) : -6.11
Solubility : 0.000456 mg/ml ; 0.000000771 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 5.02

Safety of [ 557-04-0 ]

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 [ 557-04-0 ]

* 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 [ 557-04-0 ]

[ 557-04-0 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 557-04-0 ]
  • [ 39133-31-8 ]
Reference: [1] Patent: EP2481403, 2012, A1,
[2] Patent: EP2481403, 2012, A1,
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