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[ CAS No. 500-64-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 500-64-1
Chemical Structure| 500-64-1
Structure of 500-64-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 500-64-1 ]

CAS No. :500-64-1 MDL No. :MFCD00467093
Formula : C14H14O3 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 230.26 Pubchem ID :-
Synonyms :
NSC 112162;(+)-Kawain;Kavain, Kawain, NSC 112162;Kavain
Chemical Name :(R,E)-4-Methoxy-6-styryl-5,6-dihydro-2H-pyran-2-one

Calculated chemistry of [ 500-64-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.21
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 65.16
TPSA : 35.53 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.64
Log Po/w (XLOGP3) : 2.54
Log Po/w (WLOGP) : 2.44
Log Po/w (MLOGP) : 1.95
Log Po/w (SILICOS-IT) : 2.8
Consensus Log Po/w : 2.47

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.85

Water Solubility

Log S (ESOL) : -2.93
Solubility : 0.27 mg/ml ; 0.00117 mol/l
Class : Soluble
Log S (Ali) : -2.93
Solubility : 0.269 mg/ml ; 0.00117 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.16
Solubility : 0.159 mg/ml ; 0.000692 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.48

Safety of [ 500-64-1 ]

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 [ 500-64-1 ]

* 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.

  • Upstream synthesis route of [ 500-64-1 ]
  • Downstream synthetic route of [ 500-64-1 ]

[ 500-64-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 500-64-1 ]
  • [ 587-63-3 ]
Reference: [1] Chemische Berichte, 1930, vol. 63, p. 2414,2416
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