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[ CAS No. 548-19-6 ] {[proInfo.proName]}

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Chemical Structure| 548-19-6
Chemical Structure| 548-19-6
Structure of 548-19-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 548-19-6 ]

CAS No. :548-19-6 MDL No. :MFCD00597035
Formula : C32H22O10 Boiling Point : -
Linear Structure Formula :- InChI Key :HUOOMAOYXQFIDQ-UHFFFAOYSA-N
M.W : 566.51 Pubchem ID :5318569
Synonyms :
Chemical Name :8-(5-(5,7-Dihydroxy-4-oxo-4H-chromen-2-yl)-2-methoxyphenyl)-5,7-dihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one

Calculated chemistry of [ 548-19-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 42
Num. arom. heavy atoms : 32
Fraction Csp3 : 0.06
Num. rotatable bonds : 5
Num. H-bond acceptors : 10.0
Num. H-bond donors : 4.0
Molar Refractivity : 155.91
TPSA : 159.8 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.17
Log Po/w (XLOGP3) : 5.69
Log Po/w (WLOGP) : 5.74
Log Po/w (MLOGP) : 0.63
Log Po/w (SILICOS-IT) : 5.72
Consensus Log Po/w : 4.39

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -7.17
Solubility : 0.0000382 mg/ml ; 0.0000000675 mol/l
Class : Poorly soluble
Log S (Ali) : -8.81
Solubility : 0.000000874 mg/ml ; 0.0000000015 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -10.07
Solubility : 0.0000000478 mg/ml ; 0.0000000001 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.47

Safety of [ 548-19-6 ]

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:
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