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CAS No. : | 391248-11-6 | MDL No. : | MFCD03001741 |
Formula : | C21H21NO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | PGHGDSRIILPGMC-UHFFFAOYSA-N |
M.W : | 335.40 g/mol | Pubchem ID : | 2759173 |
Synonyms : |
|
Num. heavy atoms : | 25 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 95.91 |
TPSA : | 55.4 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.01 cm/s |
Log Po/w (iLOGP) : | 2.99 |
Log Po/w (XLOGP3) : | 3.29 |
Log Po/w (WLOGP) : | 4.04 |
Log Po/w (MLOGP) : | 3.02 |
Log Po/w (SILICOS-IT) : | 3.9 |
Consensus Log Po/w : | 3.45 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.02 |
Solubility : | 0.0322 mg/ml ; 0.0000961 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.13 |
Solubility : | 0.0249 mg/ml ; 0.0000744 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -6.4 |
Solubility : | 0.000135 mg/ml ; 0.000000402 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.45 |
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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