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CAS No. : | 139755-82-1 | MDL No. : | MFCD00908398 |
Formula : | C21H28N6O4S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | UZTKBZXHEOVDRL-UHFFFAOYSA-N |
M.W : | 460.55 g/mol | Pubchem ID : | 135455980 |
Synonyms : |
|
Num. heavy atoms : | 32 |
Num. arom. heavy atoms : | 15 |
Fraction Csp3 : | 0.48 |
Num. rotatable bonds : | 7 |
Num. H-bond acceptors : | 8.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 129.65 |
TPSA : | 130.59 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -8.39 cm/s |
Log Po/w (iLOGP) : | 3.07 |
Log Po/w (XLOGP3) : | 1.02 |
Log Po/w (WLOGP) : | 1.59 |
Log Po/w (MLOGP) : | 0.98 |
Log Po/w (SILICOS-IT) : | 2.11 |
Consensus Log Po/w : | 1.75 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.22 |
Solubility : | 0.276 mg/ml ; 0.000599 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.35 |
Solubility : | 0.205 mg/ml ; 0.000445 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -6.17 |
Solubility : | 0.000312 mg/ml ; 0.000000678 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.83 |
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 |
---|---|---|
With dihydrogen peroxide In water at 80℃; for 3h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With Vitamin C; Agrocybe aegerita peroxygenase; dihydrogen peroxide at 20℃; for 0.05h; aq. phosphate buffer; Enzymatic reaction; regioselective reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With water Irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With water Irradiation; |
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