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CAS No. : | 210344-98-2 | MDL No. : | MFCD03490491 |
Formula : | C30H43FN4O11 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 654.68 | Pubchem ID : | - |
Synonyms : |
Z-IE(OMe)TD(OMe)-FMK;Caspase-8 Inhibitor;Z-Ile-Glu(OMe)-Thr-Asp(OMe)-CH₂F.;MDK4982;Granzyme B Inhibitor III
|
Num. heavy atoms : | 46 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.57 |
Num. rotatable bonds : | 26 |
Num. H-bond acceptors : | 12.0 |
Num. H-bond donors : | 5.0 |
Molar Refractivity : | 159.43 |
TPSA : | 215.53 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) : | -9.46 cm/s |
Log Po/w (iLOGP) : | 2.76 |
Log Po/w (XLOGP3) : | 1.18 |
Log Po/w (WLOGP) : | 0.49 |
Log Po/w (MLOGP) : | -0.48 |
Log Po/w (SILICOS-IT) : | 2.91 |
Consensus Log Po/w : | 1.37 |
Lipinski : | 2.0 |
Ghose : | None |
Veber : | 2.0 |
Egan : | 1.0 |
Muegge : | 4.0 |
Bioavailability Score : | 0.17 |
Log S (ESOL) : | -3.02 |
Solubility : | 0.621 mg/ml ; 0.000949 mol/l |
Class : | Soluble |
Log S (Ali) : | -5.3 |
Solubility : | 0.00327 mg/ml ; 0.00000499 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.45 |
Solubility : | 0.00232 mg/ml ; 0.00000355 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 6.01 |
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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