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[ CAS No. 20554-84-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 20554-84-1
Chemical Structure| 20554-84-1
Structure of 20554-84-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 20554-84-1 ]

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Product Details of [ 20554-84-1 ]

CAS No. :20554-84-1 MDL No. :
Formula : C15H20O3 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 248.32 Pubchem ID :-
Synonyms :
(-)-Parthenolide

Calculated chemistry of [ 20554-84-1 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 69.34
TPSA : 38.83 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.52
Log Po/w (XLOGP3) : 2.34
Log Po/w (WLOGP) : 2.76
Log Po/w (MLOGP) : 2.47
Log Po/w (SILICOS-IT) : 3.12
Consensus Log Po/w : 2.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.85
Solubility : 0.348 mg/ml ; 0.0014 mol/l
Class : Soluble
Log S (Ali) : -2.79
Solubility : 0.398 mg/ml ; 0.0016 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.79
Solubility : 0.402 mg/ml ; 0.00162 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.64

Safety of [ 20554-84-1 ]

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 [ 20554-84-1 ]

* 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.

  • Downstream synthetic route of [ 20554-84-1 ]

[ 20554-84-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 20554-84-1 ]
  • (11<i>S</i>)-5ξ,6α-dihydroxy-4ξ<i>H</i>,10ξ<i>H</i>-germacran-12-oic acid-6-lactone [ No CAS ]
  • 2
  • [ 67-56-1 ]
  • [ 20554-84-1 ]
  • platinum [ No CAS ]
  • [ 2513-76-0 ]
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