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CAS No. : | 210095-58-2 | MDL No. : | MFCD17019358 |
Formula : | C21H25ClN2O7 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | MLVGFEZTZHIUGZ-YRSVLNEHSA-N |
M.W : | 452.89 | Pubchem ID : | 67648053 |
Synonyms : |
|
Num. heavy atoms : | 31 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.38 |
Num. rotatable bonds : | 7 |
Num. H-bond acceptors : | 9.0 |
Num. H-bond donors : | 5.0 |
Molar Refractivity : | 115.63 |
TPSA : | 149.21 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) : | -9.9 cm/s |
Log Po/w (iLOGP) : | 2.85 |
Log Po/w (XLOGP3) : | -1.18 |
Log Po/w (WLOGP) : | 0.77 |
Log Po/w (MLOGP) : | -0.1 |
Log Po/w (SILICOS-IT) : | 3.91 |
Consensus Log Po/w : | 1.25 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -1.73 |
Solubility : | 8.45 mg/ml ; 0.0187 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.46 |
Solubility : | 15.7 mg/ml ; 0.0347 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -6.14 |
Solubility : | 0.000325 mg/ml ; 0.000000718 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 4.1 |
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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