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[ CAS No. 19309-14-9 ] {[proInfo.proName]}

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Chemical Structure| 19309-14-9
Chemical Structure| 19309-14-9
Structure of 19309-14-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 19309-14-9 ]

CAS No. :19309-14-9 MDL No. :
Formula : C16H14O4 Boiling Point : -
Linear Structure Formula :- InChI Key :NYSZJNUIVUBQMM-BQYQJAHWSA-N
M.W : 270.28 Pubchem ID :641785
Synonyms :
(E)-Cardamomin;(E)-Alpinetin chalcone;Cardamonin;cardamomin;Alpinetin chalcone
Chemical Name :(E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one

Calculated chemistry of [ 19309-14-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.06
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 76.79
TPSA : 66.76 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.78
Log Po/w (XLOGP3) : 3.5
Log Po/w (WLOGP) : 2.89
Log Po/w (MLOGP) : 1.83
Log Po/w (SILICOS-IT) : 3.0
Consensus Log Po/w : 2.6

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.9
Solubility : 0.034 mg/ml ; 0.000126 mol/l
Class : Soluble
Log S (Ali) : -4.59
Solubility : 0.00703 mg/ml ; 0.000026 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.93
Solubility : 0.0317 mg/ml ; 0.000117 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.62

Safety of [ 19309-14-9 ]

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

Application In Synthesis of [ 19309-14-9 ]

* 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.

  • Downstream synthetic route of [ 19309-14-9 ]
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