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CAS No. : | 313342-24-4 | MDL No. : | N/A |
Formula : | C20H15F5N2O2S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OXFFQNROWDDLTM-OALUTQOASA-N |
M.W : | 442.40 | Pubchem ID : | 42601862 |
Synonyms : |
|
Num. heavy atoms : | 30 |
Num. arom. heavy atoms : | 18 |
Fraction Csp3 : | 0.1 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 9.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 98.62 |
TPSA : | 80.57 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.51 cm/s |
Log Po/w (iLOGP) : | 1.66 |
Log Po/w (XLOGP3) : | 3.51 |
Log Po/w (WLOGP) : | 6.63 |
Log Po/w (MLOGP) : | 4.72 |
Log Po/w (SILICOS-IT) : | 4.65 |
Consensus Log Po/w : | 4.23 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 1.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.84 |
Solubility : | 0.00636 mg/ml ; 0.0000144 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.89 |
Solubility : | 0.00576 mg/ml ; 0.000013 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -8.43 |
Solubility : | 0.00000166 mg/ml ; 0.0000000038 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.82 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P312-P322-P330-P363-P501 | UN#: | |
Hazard Statements: | H302-H312-H332 | Packing Group: | |
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 |
---|---|---|
63% | With triethylamine In dichloromethane at 0℃; Inert atmosphere; Schlenk technique; | |
62% | With triethylamine In dichloromethane at 0 - 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91% | With triethylamine In tetrahydrofuran for 2h; Inert atmosphere; Schlenk technique; Reflux; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With triethylamine In tetrahydrofuran for 2h; Inert atmosphere; Schlenk technique; Reflux; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
89% | With potassium hydroxide In dichloromethane at 20℃; for 0.333333h; Inert atmosphere; Schlenk technique; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
85% | With triethylamine In isopropyl alcohol at 20℃; for 30h; Inert atmosphere; Schlenk technique; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | In dichloromethane at 20℃; for 18h; Molecular sieve; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
93% | With 3K(1+)*H3O4P In dichloromethane at 20℃; for 24h; Inert atmosphere; Schlenk technique; |
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