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CAS No. : | 14306-25-3 | MDL No. : | MFCD00082310 |
Formula : | C6H6Na12O24P6 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KETSPIPODMGOEJ-UHFFFAOYSA-B |
M.W : | 923.82 | Pubchem ID : | 66391 |
Synonyms : |
Inositol hexaphosphate sodium salt;myo-Inositol, hexakis(dihydrogen phosphate) sodium salt
|
Chemical Name : | Sodium rel-(1R,2r,3S,4R,5s,6S)-cyclohexane-1,2,3,4,5,6-hexayl hexakis(phosphate) |
Num. heavy atoms : | 48 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 12 |
Num. H-bond acceptors : | 24.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 82.89 |
TPSA : | 493.38 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) : | -19.23 cm/s |
Log Po/w (iLOGP) : | -328.8 |
Log Po/w (XLOGP3) : | -10.28 |
Log Po/w (WLOGP) : | 2.13 |
Log Po/w (MLOGP) : | -7.36 |
Log Po/w (SILICOS-IT) : | -8.29 |
Consensus Log Po/w : | -70.52 |
Lipinski : | 2.0 |
Ghose : | None |
Veber : | 2.0 |
Egan : | 1.0 |
Muegge : | 4.0 |
Bioavailability Score : | 0.17 |
Log S (ESOL) : | 1.7 |
Solubility : | 46400.0 mg/ml ; 50.2 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 0.76 |
Solubility : | 5260.0 mg/ml ; 5.69 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | 8.57 |
Solubility : | 342000000000.0 mg/ml ; 371000000.0 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 5.86 |
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: |