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CAS No. : | 946518-60-1 | MDL No. : | MFCD28900676 |
Formula : | C24H32Cl4N6OS | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IEXCRLAGBWKVPW-UHFFFAOYSA-N |
M.W : | 594.43 | Pubchem ID : | 68856073 |
Synonyms : |
LY2409881;LY2409881 trihydrochloride
|
Num. heavy atoms : | 36 |
Num. arom. heavy atoms : | 15 |
Fraction Csp3 : | 0.46 |
Num. rotatable bonds : | 9 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 163.71 |
TPSA : | 101.63 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -5.45 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 6.3 |
Log Po/w (WLOGP) : | 5.34 |
Log Po/w (MLOGP) : | 3.03 |
Log Po/w (SILICOS-IT) : | 4.66 |
Consensus Log Po/w : | 3.87 |
Lipinski : | 1.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -7.21 |
Solubility : | 0.0000368 mg/ml ; 0.0000000618 mol/l |
Class : | Poorly soluble |
Log S (Ali) : | -8.22 |
Solubility : | 0.00000356 mg/ml ; 0.000000006 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -7.6 |
Solubility : | 0.0000148 mg/ml ; 0.0000000249 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 4.08 |
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: |