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CAS No. : | 73630-08-7 | MDL No. : | MFCD00070080 |
Formula : | C22H20K4N2O10 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 628.79 | Pubchem ID : | - |
Synonyms : |
BAPTA tetrapotassium salt
|
Num. heavy atoms : | 38 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.27 |
Num. rotatable bonds : | 15 |
Num. H-bond acceptors : | 10.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 110.71 |
TPSA : | 185.46 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) : | -8.59 cm/s |
Log Po/w (iLOGP) : | -56.82 |
Log Po/w (XLOGP3) : | 2.18 |
Log Po/w (WLOGP) : | -4.24 |
Log Po/w (MLOGP) : | 0.29 |
Log Po/w (SILICOS-IT) : | 0.09 |
Consensus Log Po/w : | -11.7 |
Lipinski : | 2.0 |
Ghose : | None |
Veber : | 2.0 |
Egan : | 1.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.17 |
Log S (ESOL) : | -4.36 |
Solubility : | 0.0277 mg/ml ; 0.0000441 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.71 |
Solubility : | 0.00123 mg/ml ; 0.00000196 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -2.84 |
Solubility : | 0.909 mg/ml ; 0.00145 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.2 |
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: |