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[ CAS No. 533-87-9 ]

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3d Animation Molecule Structure of 533-87-9
Chemical Structure| 533-87-9
Chemical Structure| 533-87-9
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Product Details of [ 533-87-9 ]

CAS No. :533-87-9 MDL No. :MFCD00135596
Formula : C16H32O5 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W :304.42 g/mol Pubchem ID :-
Synonyms :

1. Aleuritic Acid

Calculated chemistry of [ 533-87-9 ]

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.94
Num. rotatable bonds : 15
Num. H-bond acceptors : 5.0
Num. H-bond donors : 4.0
Molar Refractivity : 84.28
TPSA : 97.99 Ų

Pharmacokinetics

GI absorption : High
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) : -6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.68
Log Po/w (XLOGP3) : 2.47
Log Po/w (WLOGP) : 2.47
Log Po/w (MLOGP) : 1.63
Log Po/w (SILICOS-IT) : 3.23
Consensus Log Po/w : 2.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.29
Solubility : 1.55 mg/ml ; 0.00509 mol/l
Class : Soluble
Log S (Ali) : -4.17
Solubility : 0.0205 mg/ml ; 0.0000673 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -2.88
Solubility : 0.405 mg/ml ; 0.00133 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.27

Safety of [ 533-87-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 533-87-9 ]

* 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 [ 533-87-9 ]
  • Downstream synthetic route of [ 533-87-9 ]

[ 533-87-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 533-87-9 ]
  • [ 3937-56-2 ]
Reference: [1] Journal of the Indian Chemical Society, 2013, vol. 90, # 1, p. 109 - 110
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