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CAS No. : | 914359-47-0 | MDL No. : | N/A |
Formula : | C27H32B2F6O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OIAVEBGPXYSTHX-UHFFFAOYSA-N |
M.W : | 556.15 | Pubchem ID : | 146014276 |
Synonyms : |
|
Num. heavy atoms : | 39 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.56 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 10.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 138.73 |
TPSA : | 36.92 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -4.13 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 7.84 |
Log Po/w (WLOGP) : | 8.22 |
Log Po/w (MLOGP) : | 3.8 |
Log Po/w (SILICOS-IT) : | 5.45 |
Consensus Log Po/w : | 5.06 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 1.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -8.06 |
Solubility : | 0.00000485 mg/ml ; 0.0000000087 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -8.46 |
Solubility : | 0.00000192 mg/ml ; 0.0000000034 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -9.69 |
Solubility : | 0.000000114 mg/ml ; 0.0000000002 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 4.16 |
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: |
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