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CAS No. : | 455330-37-7 | MDL No. : | MFCD20259651 |
Formula : | C32H14BF24NaO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | HWQYENOITDMKQG-UHFFFAOYSA-N |
M.W : | 904.22 | Pubchem ID : | 91658999 |
Synonyms : |
|
Num. heavy atoms : | 59 |
Num. arom. heavy atoms : | 24 |
Fraction Csp3 : | 0.25 |
Num. rotatable bonds : | 12 |
Num. H-bond acceptors : | 25.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 153.12 |
TPSA : | 9.23 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) : | -2.09 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 13.7 |
Log Po/w (WLOGP) : | 20.37 |
Log Po/w (MLOGP) : | 9.95 |
Log Po/w (SILICOS-IT) : | 13.7 |
Consensus Log Po/w : | 11.54 |
Lipinski : | 2.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 4.0 |
Bioavailability Score : | 0.17 |
Log S (ESOL) : | -13.59 |
Solubility : | 0.0 mg/ml ; 0.0 mol/l |
Class : | Insoluble |
Log S (Ali) : | -13.96 |
Solubility : | 0.0 mg/ml ; 0.0 mol/l |
Class : | Insoluble |
Log S (SILICOS-IT) : | -16.38 |
Solubility : | 0.0 mg/ml ; 4.17e-17 mol/l |
Class : | Insoluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 4.71 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
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