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CAS No. : | 415694-42-7 | MDL No. : | MFCD00977948 |
Formula : | C18H16N2O4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OSHVKTUXCUDDMV-UHFFFAOYSA-N |
M.W : | 324.33 | Pubchem ID : | 795748 |
Synonyms : |
|
Num. heavy atoms : | 24 |
Num. arom. heavy atoms : | 16 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 8 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 85.94 |
TPSA : | 84.48 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.87 cm/s |
Log Po/w (iLOGP) : | 2.36 |
Log Po/w (XLOGP3) : | 1.98 |
Log Po/w (WLOGP) : | 2.43 |
Log Po/w (MLOGP) : | 0.67 |
Log Po/w (SILICOS-IT) : | 2.85 |
Consensus Log Po/w : | 2.06 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.06 |
Solubility : | 0.28 mg/ml ; 0.000864 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.38 |
Solubility : | 0.135 mg/ml ; 0.000417 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -6.65 |
Solubility : | 0.0000733 mg/ml ; 0.000000226 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.46 |
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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