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CAS No. : | 1135695-98-5 | MDL No. : | MFCD08669741 |
Formula : | C26H25F2N3O6 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OOBJCYKITXPCNS-REWPJTCUSA-N |
M.W : | 513.49 | Pubchem ID : | 24794416 |
Synonyms : |
Quinoline-Val-Asp-Difluorophenoxymethylketone
|
Num. heavy atoms : | 37 |
Num. arom. heavy atoms : | 16 |
Fraction Csp3 : | 0.27 |
Num. rotatable bonds : | 13 |
Num. H-bond acceptors : | 9.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 128.9 |
TPSA : | 134.69 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.81 cm/s |
Log Po/w (iLOGP) : | 2.73 |
Log Po/w (XLOGP3) : | 3.69 |
Log Po/w (WLOGP) : | 3.72 |
Log Po/w (MLOGP) : | 1.69 |
Log Po/w (SILICOS-IT) : | 4.21 |
Consensus Log Po/w : | 3.21 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -4.81 |
Solubility : | 0.00795 mg/ml ; 0.0000155 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -6.21 |
Solubility : | 0.000317 mg/ml ; 0.000000618 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -7.38 |
Solubility : | 0.0000216 mg/ml ; 0.0000000421 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 3.95 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
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