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CAS No. : | 178671-58-4 | MDL No. : | MFCD21607536 |
Formula : | C69H48N4O8 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CVSXFBFIOUYODT-UHFFFAOYSA-N |
M.W : | 1061.14 | Pubchem ID : | 16134382 |
Synonyms : |
|
Num. heavy atoms : | 81 |
Num. arom. heavy atoms : | 48 |
Fraction Csp3 : | 0.07 |
Num. rotatable bonds : | 24 |
Num. H-bond acceptors : | 12.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 304.11 |
TPSA : | 200.36 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) : | -1.78 cm/s |
Log Po/w (iLOGP) : | 6.17 |
Log Po/w (XLOGP3) : | 15.49 |
Log Po/w (WLOGP) : | 12.25 |
Log Po/w (MLOGP) : | 5.41 |
Log Po/w (SILICOS-IT) : | 13.02 |
Consensus Log Po/w : | 10.47 |
Lipinski : | 3.0 |
Ghose : | None |
Veber : | 2.0 |
Egan : | 2.0 |
Muegge : | 6.0 |
Bioavailability Score : | 0.17 |
Log S (ESOL) : | -15.03 |
Solubility : | 0.0 mg/ml ; 9.28e-16 mol/l |
Class : | Insoluble |
Log S (Ali) : | -19.83 |
Solubility : | 1.56e-17 mg/ml ; 1.47e-20 mol/l |
Class : | Insoluble |
Log S (SILICOS-IT) : | -20.09 |
Solubility : | 8.67e-18 mg/ml ; 8.17e-21 mol/l |
Class : | Insoluble |
PAINS : | 0.0 alert |
Brenk : | 3.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 6.67 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
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