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CAS No. : | 131545-63-6 | MDL No. : | MFCD00237033 |
Formula : | C26H25NO5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UCDMMWCWPVCHLL-BXKMTCNYSA-N |
M.W : | 431.48 | Pubchem ID : | 51340488 |
Synonyms : |
|
Num. heavy atoms : | 32 |
Num. arom. heavy atoms : | 18 |
Fraction Csp3 : | 0.23 |
Num. rotatable bonds : | 10 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 120.36 |
TPSA : | 84.86 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.76 cm/s |
Log Po/w (iLOGP) : | 3.51 |
Log Po/w (XLOGP3) : | 4.47 |
Log Po/w (WLOGP) : | 4.43 |
Log Po/w (MLOGP) : | 3.02 |
Log Po/w (SILICOS-IT) : | 4.22 |
Consensus Log Po/w : | 3.93 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -5.09 |
Solubility : | 0.00353 mg/ml ; 0.00000817 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.97 |
Solubility : | 0.00046 mg/ml ; 0.00000107 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -7.51 |
Solubility : | 0.0000132 mg/ml ; 0.0000000305 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 4.55 |
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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* 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 |
---|---|---|
81% | A solution of Fmoc-D-Thr(OBzl) (5.0 mmol), DCC (6.0 mmol) and 2-mercaptopyridine (5.5 mmol) in 100 mL of EtOAc was stirred for 3 h. The white precipitate was filtered off and the filtrate was concentrated under vacuum. It was then diluted with 50 mL of THF and the solution was added slowly to a suspension of NaBH4 (10.0 mmol) in 20 mL of THF and 10 mL of water at 0 0C. After 30 min, the reaction was quenched by slow addition of ice-cold 5% HCl (aq) (50 mL) and extracted with ether (3 x 150 mL). The combined organic layers were washed with aqueous 10% NaHCO3 (3 x 40 mL), water (2 x 50 mL), and brine (1 x 40 mL). After drying (Na2SO4) and concentration under vacuum the crude residue was purified either by recrystallization from hexane-ether or silica gel column chromatography. Yield: 1.74 g (81%). 1H NMR (CDCl3, 300 MHz) delta 1.22 (d, J = 12 Hz, 3H), 2.65 (m, IH), 3.7 (m, 2H), 3.83 (m, IH), 4.2 (t, J = 6.6 Hz, IH), 4.35- 4.45 (m, 3H), 4.61 (d, J= 11.4, IH), 5.32 (m, IH), 7.28-7.4 (m, 9H), 7.58 (d, J= 7.2 Hz, 2H), 7.73 (d, J = 7.2 Hz, 2H). 13C NMR (CDCl3, 75 MHz) delta 16.2, 47.3, 56.7, 63.9, 66.9, 70.9, 74.4, 120.0, 125.1, 127.1, 127.7, 127.9, 128.0, 128.6, 138.0, 141.4, 144.0. HRMS (M+H) Calc'd: 418.2018; Found: 418.1696. |
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