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CAS No. : | 52556-42-0 | MDL No. : | MFCD00080396 |
Formula : | C6H11NaO5S | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CJGJYOBXQLCLRG-UHFFFAOYSA-M |
M.W : | 218.20 | Pubchem ID : | 23677323 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.67 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 41.41 |
TPSA : | 95.04 Ų |
GI absorption : | High |
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) : | -8.35 cm/s |
Log Po/w (iLOGP) : | -6.28 |
Log Po/w (XLOGP3) : | -1.01 |
Log Po/w (WLOGP) : | 0.18 |
Log Po/w (MLOGP) : | -0.68 |
Log Po/w (SILICOS-IT) : | -0.6 |
Consensus Log Po/w : | -1.68 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.16 |
Solubility : | 151.0 mg/ml ; 0.691 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.5 |
Solubility : | 69.2 mg/ml ; 0.317 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.11 |
Solubility : | 170.0 mg/ml ; 0.778 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.36 |
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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