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CAS No. : | 13732-00-8 | MDL No. : | MFCD00156431 |
Formula : | C9H18O4Si | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MCDBEBOBROAQSH-UHFFFAOYSA-N |
M.W : | 218.32 | Pubchem ID : | 2756289 |
Synonyms : |
|
Num. heavy atoms : | 14 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.67 |
Num. rotatable bonds : | 8 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 56.23 |
TPSA : | 44.76 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.28 cm/s |
Log Po/w (iLOGP) : | 2.95 |
Log Po/w (XLOGP3) : | 1.91 |
Log Po/w (WLOGP) : | 1.47 |
Log Po/w (MLOGP) : | 0.44 |
Log Po/w (SILICOS-IT) : | 0.18 |
Consensus Log Po/w : | 1.39 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.87 |
Solubility : | 2.95 mg/ml ; 0.0135 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.47 |
Solubility : | 0.734 mg/ml ; 0.00336 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.98 |
Solubility : | 2.27 mg/ml ; 0.0104 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.38 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P501-P210-P264-P280-P370+P378-P337+P313-P305+P351+P338-P302+P352-P332+P313-P362-P403+P235 | UN#: | N/A |
Hazard Statements: | H315-H319-H227 | Packing Group: | N/A |
GHS Pictogram: |
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