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CAS No. : | 160072-56-0 | MDL No. : | MFCD09832723 |
Formula : | C18H20N6O4S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QUOBUFFJHIDCPX-UHFFFAOYSA-N |
M.W : | 416.45 | Pubchem ID : | 45782685 |
Synonyms : |
|
Num. heavy atoms : | 29 |
Num. arom. heavy atoms : | 22 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 6.0 |
Molar Refractivity : | 111.08 |
TPSA : | 192.38 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) : | -7.87 cm/s |
Log Po/w (iLOGP) : | 0.18 |
Log Po/w (XLOGP3) : | 1.37 |
Log Po/w (WLOGP) : | 3.76 |
Log Po/w (MLOGP) : | 0.17 |
Log Po/w (SILICOS-IT) : | 1.86 |
Consensus Log Po/w : | 1.47 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.71 |
Solubility : | 0.0804 mg/ml ; 0.000193 mol/l |
Class : | Soluble |
Log S (Ali) : | -5.01 |
Solubility : | 0.00404 mg/ml ; 0.00000971 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -3.38 |
Solubility : | 0.173 mg/ml ; 0.000416 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.92 |
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 |
---|---|---|
68% | With sulfuric acid In methanol; water for 24h; Heating; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 40 percent / dimethylformamide / 96 h / Ambient temperature 2: 68 percent / conc. H2SO4 / methanol; H2O / 24 h / Heating |
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