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CAS No. : | 28831-65-4 | MDL No. : | MFCD03427311 |
Formula : | C27H22O12 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UJZQBMQZMKFSRV-RGKBJLTCSA-N |
M.W : | 538.46 | Pubchem ID : | 6441498 |
Synonyms : |
Lithospermic Acid A;(+)-Lithospermic Acid
|
Num. heavy atoms : | 39 |
Num. arom. heavy atoms : | 18 |
Fraction Csp3 : | 0.15 |
Num. rotatable bonds : | 9 |
Num. H-bond acceptors : | 12.0 |
Num. H-bond donors : | 7.0 |
Molar Refractivity : | 133.83 |
TPSA : | 211.28 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.61 cm/s |
Log Po/w (iLOGP) : | 0.67 |
Log Po/w (XLOGP3) : | 2.78 |
Log Po/w (WLOGP) : | 2.34 |
Log Po/w (MLOGP) : | 0.45 |
Log Po/w (SILICOS-IT) : | 1.85 |
Consensus Log Po/w : | 1.62 |
Lipinski : | 3.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 3.0 |
Bioavailability Score : | 0.11 |
Log S (ESOL) : | -4.68 |
Solubility : | 0.0113 mg/ml ; 0.000021 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -6.87 |
Solubility : | 0.0000722 mg/ml ; 0.000000134 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -3.14 |
Solubility : | 0.387 mg/ml ; 0.000718 mol/l |
Class : | Soluble |
PAINS : | 1.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 4.98 |
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.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
In aq. phosphate buffer; water-d2; at 100℃;pH 4.75;Sealed tube; Inert atmosphere;Kinetics; | Twelve or more test tubes were laid in a thermostat bath at predefined temperature and were periodically withdrawn during a kinetic run.Withdrawn samples were rapidly cooled in ice to quench the reaction and were stored in an ice bath until analysis within 2 h. Each study was comprised of twelve or more assays spaced to provide change of ~ 0.1 C01 per samples. After NMR analysis, degradation samples were diluted with an equal volume of 0.3M phosphoric acid. 2 muL diluted samples were injected into LC-MSn system for tentative structure elucidation of the degradation products. The influences of temperature and pH values on degradation of LA were investigated. The influence of temperature on degradation was investigated in phosphate buffer solutions at a pH value of 4.75. The reaction rate constants were calculated at 80, 91 and 100C, respectively. The effect of pH values on degradation was determined at 91C in phosphate buffer solutions. Specific experimental conditions were listed in Table 2. All the pH measurements were performed on a pH meter (S40 SevenMulti,Mettler-Toledo GmbH, Greifensee, Switzerland) equipped with combination pH electrode (InLab Expert Pro). |
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