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CAS No. : | 64704-23-0 | MDL No. : | MFCD00037206 |
Formula : | C6H10N2Na2O4S2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PLVPMKWGXOOSKL-RGVONZFCSA-L |
M.W : | 284.26 g/mol | Pubchem ID : | 21119610 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.67 |
Num. rotatable bonds : | 7 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 51.21 |
TPSA : | 182.9 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) : | -11.64 cm/s |
Log Po/w (iLOGP) : | -25.45 |
Log Po/w (XLOGP3) : | -5.08 |
Log Po/w (WLOGP) : | -3.48 |
Log Po/w (MLOGP) : | -5.83 |
Log Po/w (SILICOS-IT) : | -1.33 |
Consensus Log Po/w : | -8.23 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | 2.06 |
Solubility : | 32600.0 mg/ml ; 115.0 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 1.88 |
Solubility : | 21500.0 mg/ml ; 75.8 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | 0.95 |
Solubility : | 2560.0 mg/ml ; 9.02 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.42 |
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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