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CAS No. : | 147098-18-8 | MDL No. : | MFCD00917209 |
Formula : | C22H27FN3NaO6S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 503.52 | Pubchem ID : | - |
Synonyms : |
ZD 4522 Sodium;Crestor Sodium;X-Plended Sodium
|
Chemical Name : | Sodium (3R,5S,E)-7-(4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethylsulfonamido)pyrimidin-5-yl)-3,5-dihydroxyhept-6-enoate |
Num. heavy atoms : | 34 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.41 |
Num. rotatable bonds : | 10 |
Num. H-bond acceptors : | 9.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 121.46 |
TPSA : | 152.13 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -8.21 cm/s |
Log Po/w (iLOGP) : | -11.0 |
Log Po/w (XLOGP3) : | 1.64 |
Log Po/w (WLOGP) : | 2.46 |
Log Po/w (MLOGP) : | 0.54 |
Log Po/w (SILICOS-IT) : | 2.54 |
Consensus Log Po/w : | -0.77 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.6 |
Solubility : | 0.128 mg/ml ; 0.000253 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.45 |
Solubility : | 0.018 mg/ml ; 0.0000357 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -4.37 |
Solubility : | 0.0214 mg/ml ; 0.0000426 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 4.61 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
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