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CAS No. : | 548-76-5 | MDL No. : | MFCD00597047 |
Formula : | C18H16O8 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | TUGWPJJTQNLKCL-UHFFFAOYSA-N |
M.W : | 360.31 | Pubchem ID : | 5464170 |
Synonyms : |
|
Chemical Name : | 5,7-Dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4H-chromen-4-one |
Num. heavy atoms : | 26 |
Num. arom. heavy atoms : | 16 |
Fraction Csp3 : | 0.17 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 8.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 93.47 |
TPSA : | 118.59 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.67 cm/s |
Log Po/w (iLOGP) : | 3.29 |
Log Po/w (XLOGP3) : | 2.58 |
Log Po/w (WLOGP) : | 2.6 |
Log Po/w (MLOGP) : | -0.35 |
Log Po/w (SILICOS-IT) : | 2.65 |
Consensus Log Po/w : | 2.15 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.89 |
Solubility : | 0.0463 mg/ml ; 0.000129 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.72 |
Solubility : | 0.00688 mg/ml ; 0.0000191 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.74 |
Solubility : | 0.00656 mg/ml ; 0.0000182 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.41 |
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: |
* 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.
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