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CAS No. : | 1268488-70-5 | MDL No. : | MFCD11041130 |
Formula : | C22H42O13 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MZPXCHJGEDEJHQ-UHFFFAOYSA-N |
M.W : | 514.56 | Pubchem ID : | 51340936 |
Synonyms : |
|
Num. heavy atoms : | 35 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.91 |
Num. rotatable bonds : | 30 |
Num. H-bond acceptors : | 13.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 121.18 |
TPSA : | 157.67 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) : | -10.94 cm/s |
Log Po/w (iLOGP) : | 4.89 |
Log Po/w (XLOGP3) : | -2.11 |
Log Po/w (WLOGP) : | 0.09 |
Log Po/w (MLOGP) : | -2.49 |
Log Po/w (SILICOS-IT) : | 3.15 |
Consensus Log Po/w : | 0.7 |
Lipinski : | 2.0 |
Ghose : | None |
Veber : | 2.0 |
Egan : | 1.0 |
Muegge : | 4.0 |
Bioavailability Score : | 0.11 |
Log S (ESOL) : | 0.28 |
Solubility : | 978.0 mg/ml ; 1.9 mol/l |
Class : | Highly soluble |
Log S (Ali) : | -0.67 |
Solubility : | 109.0 mg/ml ; 0.212 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -4.19 |
Solubility : | 0.033 mg/ml ; 0.0000641 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 4.26 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |