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CAS No. : | 1137109-22-8 | MDL No. : | MFCD20226950 |
Formula : | C34H55N3O17 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DUKFGPQZJAPKMG-UHFFFAOYSA-N |
M.W : | 777.81 | Pubchem ID : | 118986681 |
Synonyms : |
|
Num. heavy atoms : | 54 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.76 |
Num. rotatable bonds : | 39 |
Num. H-bond acceptors : | 17.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 190.41 |
TPSA : | 222.46 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 : | Yes |
Log Kp (skin permeation) : | -13.75 cm/s |
Log Po/w (iLOGP) : | 6.58 |
Log Po/w (XLOGP3) : | -3.81 |
Log Po/w (WLOGP) : | -2.18 |
Log Po/w (MLOGP) : | -4.02 |
Log Po/w (SILICOS-IT) : | 3.44 |
Consensus Log Po/w : | 0.0 |
Lipinski : | 2.0 |
Ghose : | None |
Veber : | 2.0 |
Egan : | 1.0 |
Muegge : | 5.0 |
Bioavailability Score : | 0.17 |
Log S (ESOL) : | 0.31 |
Solubility : | 1590.0 mg/ml ; 2.05 mol/l |
Class : | Highly soluble |
Log S (Ali) : | -0.27 |
Solubility : | 418.0 mg/ml ; 0.538 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -6.1 |
Solubility : | 0.000612 mg/ml ; 0.000000787 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 6.1 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 | UN#: | |
Hazard Statements: | H315-H319 | Packing Group: | |
GHS Pictogram: |