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CAS No. : | 477600-71-8 | MDL No. : | MFCD22495378 |
Formula : | C48H62N4O8 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | WGDVABTUJQIMJG-BKIDXARTSA-N |
M.W : | 823.03 | Pubchem ID : | 67295176 |
Synonyms : |
|
Num. heavy atoms : | 60 |
Num. arom. heavy atoms : | 24 |
Fraction Csp3 : | 0.42 |
Num. rotatable bonds : | 15 |
Num. H-bond acceptors : | 12.0 |
Num. H-bond donors : | 4.0 |
Molar Refractivity : | 241.53 |
TPSA : | 157.74 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) : | -8.91 cm/s |
Log Po/w (iLOGP) : | 8.02 |
Log Po/w (XLOGP3) : | 3.39 |
Log Po/w (WLOGP) : | 5.39 |
Log Po/w (MLOGP) : | 3.69 |
Log Po/w (SILICOS-IT) : | 2.51 |
Consensus Log Po/w : | 4.6 |
Lipinski : | 2.0 |
Ghose : | None |
Veber : | 2.0 |
Egan : | 1.0 |
Muegge : | 3.0 |
Bioavailability Score : | 0.17 |
Log S (ESOL) : | -6.38 |
Solubility : | 0.00034 mg/ml ; 0.000000413 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -6.38 |
Solubility : | 0.000342 mg/ml ; 0.000000415 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -3.85 |
Solubility : | 0.118 mg/ml ; 0.000143 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 7.02 |
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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