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CAS No. : | 193693-61-7 | MDL No. : | MFCD06202403 |
Formula : | C21H21NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZNIGOUDZWCDFFC-CQSZACIVSA-N |
M.W : | 351.40 | Pubchem ID : | 6957999 |
Synonyms : |
|
Num. heavy atoms : | 26 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 101.49 |
TPSA : | 66.84 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.11 cm/s |
Log Po/w (iLOGP) : | 2.59 |
Log Po/w (XLOGP3) : | 3.29 |
Log Po/w (WLOGP) : | 3.49 |
Log Po/w (MLOGP) : | 3.0 |
Log Po/w (SILICOS-IT) : | 3.05 |
Consensus Log Po/w : | 3.09 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -4.04 |
Solubility : | 0.0323 mg/ml ; 0.0000919 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.37 |
Solubility : | 0.015 mg/ml ; 0.0000428 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.0 |
Solubility : | 0.00349 mg/ml ; 0.00000993 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.77 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280 | UN#: | N/A |
Hazard Statements: | H302-H317 | Packing Group: | N/A |
GHS Pictogram: |