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CAS No. : | 92409-34-2 | MDL No. : | MFCD29047019 |
Formula : | C18H22O7 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DNBBCCRTOKYTRC-UHFFFAOYSA-N |
M.W : | 350.36 | Pubchem ID : | 13652188 |
Synonyms : |
|
Num. heavy atoms : | 25 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 8 |
Num. H-bond acceptors : | 7.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 90.86 |
TPSA : | 97.61 Ų |
GI absorption : | High |
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) : | -7.24 cm/s |
Log Po/w (iLOGP) : | 3.03 |
Log Po/w (XLOGP3) : | 1.68 |
Log Po/w (WLOGP) : | 1.57 |
Log Po/w (MLOGP) : | 0.57 |
Log Po/w (SILICOS-IT) : | 2.24 |
Consensus Log Po/w : | 1.82 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -2.9 |
Solubility : | 0.443 mg/ml ; 0.00127 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.34 |
Solubility : | 0.159 mg/ml ; 0.000453 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.78 |
Solubility : | 0.0587 mg/ml ; 0.000167 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.61 |
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 |
---|---|---|
82% | With palladium 10% on activated carbon; hydrogen In methanol | 2-(2-Methoxyphenoxy)-l-(4-hydroxy-3,5-dimethoxyphenyl)-l,3-propanediol (0193) (2i): (0194) (0195) 2i (0196) This compound was prepared in same fashion as 2h and a literature procedure. (Pardini, V. L., Smith, C. Z., Utley, J. H. P., Vargas, R. R., Viertler, H. J. Org. Chem. 1991, 56, 7305.) *H NMR (300 MHz, CDC13) 57.146.90 (m, 4H), 6.68 (s, 2H, minor diastereomer), 6.62 (s, 2H, major diastereomer), 5.55 (s, 1H, minor diastereomer, -OH), 5.52 (s, 1H, major diastereomer, -OH), 4.95 (m, 1H), 4.14 (m, 1H, major diastereomer), 4.00 (m, 1H, minor diastereomer), 3.91 (s, 3H, minor diastereomer), 3.89 (s, 3H, major diastereomer), 3.88 (s, 6H, minor diastereomer), 3.86 (s, 6H, major diastereomer), 3.70-3.62 (m, 1H, major diastereomer), 3.55-3.53 (m, 1H, minor diastereomer), 2.74 (b s, 1H). 13C NMR (75 MHz, CDCI3) major diastereomer: δ 151.85, 147.32, 134.37, 131.19, 124.50, 121.89, 121.41, 112.41, 103.91, 102.9, 87.66, 73.14, 61.01, 56.58, 56.12; minor diastereomer: δ 151.6, 147.10, 134.71, 130.86, 124.56, 121.95, 121.31, 112.41, 103.90, 102.91, 89.74, 74.47, 61.16, 56.58, 56.14. HRMS (EI) calculated for C18H22O7NH4 [M + NH4]+ 368.1709, found 368.1704. |
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