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CAS No. : | 145038-50-2 | MDL No. : | MFCD01076132 |
Formula : | C21H21NO6 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RULINAWEYRMHHQ-SFHVURJKSA-N |
M.W : | 383.39 | Pubchem ID : | 51340556 |
Synonyms : |
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Num. heavy atoms : | 28 |
Num. arom. heavy atoms : | 12 |
Fraction Csp3 : | 0.29 |
Num. rotatable bonds : | 10 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 100.88 |
TPSA : | 101.93 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.6 cm/s |
Log Po/w (iLOGP) : | 2.39 |
Log Po/w (XLOGP3) : | 2.87 |
Log Po/w (WLOGP) : | 2.93 |
Log Po/w (MLOGP) : | 2.13 |
Log Po/w (SILICOS-IT) : | 2.83 |
Consensus Log Po/w : | 2.63 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -3.68 |
Solubility : | 0.0797 mg/ml ; 0.000208 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.67 |
Solubility : | 0.0082 mg/ml ; 0.0000214 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -5.34 |
Solubility : | 0.00173 mg/ml ; 0.00000452 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 3.98 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |