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CAS No. : | 1325208-25-0 | MDL No. : | MFCD20230464 |
Formula : | C19H26N2O10 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | TUPOSLKVPPFQGR-UHFFFAOYSA-N |
M.W : | 442.42 | Pubchem ID : | 60146183 |
Synonyms : |
MEL-Tetra-EG-Osu
|
Num. heavy atoms : | 31 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.63 |
Num. rotatable bonds : | 17 |
Num. H-bond acceptors : | 10.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 108.79 |
TPSA : | 137.98 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -10.54 cm/s |
Log Po/w (iLOGP) : | 3.46 |
Log Po/w (XLOGP3) : | -2.17 |
Log Po/w (WLOGP) : | -1.79 |
Log Po/w (MLOGP) : | -1.54 |
Log Po/w (SILICOS-IT) : | 0.91 |
Consensus Log Po/w : | -0.22 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.09 |
Solubility : | 356.0 mg/ml ; 0.806 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.2 |
Solubility : | 281.0 mg/ml ; 0.635 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.44 |
Solubility : | 1.6 mg/ml ; 0.00362 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.97 |
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: |