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CAS No. : | 756526-00-8 | MDL No. : | MFCD11041139 |
Formula : | C19H29NO8 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | QGTQYXJCFILXDO-UHFFFAOYSA-N |
M.W : | 399.44 | Pubchem ID : | 51340940 |
Synonyms : |
|
Chemical Name : | 3-Oxo-1-phenyl-2,7,10,13,16-pentaoxa-4-azanonadecan-19-oic acid |
Num. heavy atoms : | 28 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.58 |
Num. rotatable bonds : | 19 |
Num. H-bond acceptors : | 8.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 99.68 |
TPSA : | 112.55 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -8.49 cm/s |
Log Po/w (iLOGP) : | 3.78 |
Log Po/w (XLOGP3) : | 0.35 |
Log Po/w (WLOGP) : | 1.3 |
Log Po/w (MLOGP) : | 0.0 |
Log Po/w (SILICOS-IT) : | 2.46 |
Consensus Log Po/w : | 1.58 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.44 |
Solubility : | 14.5 mg/ml ; 0.0362 mol/l |
Class : | Very soluble |
Log S (Ali) : | -2.28 |
Solubility : | 2.11 mg/ml ; 0.00527 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.85 |
Solubility : | 0.00566 mg/ml ; 0.0000142 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.52 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | |
GHS Pictogram: |