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CAS No. : | 916486-06-1 | MDL No. : | MFCD17018712 |
Formula : | C16H16N4O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | RRQRYXWYEZKEBT-UHFFFAOYSA-N |
M.W : | 296.32 | Pubchem ID : | 59800135 |
Synonyms : |
|
Num. heavy atoms : | 22 |
Num. arom. heavy atoms : | 15 |
Fraction Csp3 : | 0.19 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 84.72 |
TPSA : | 79.9 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.29 cm/s |
Log Po/w (iLOGP) : | 2.41 |
Log Po/w (XLOGP3) : | 2.56 |
Log Po/w (WLOGP) : | 2.65 |
Log Po/w (MLOGP) : | 1.35 |
Log Po/w (SILICOS-IT) : | 2.96 |
Consensus Log Po/w : | 2.39 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.46 |
Solubility : | 0.102 mg/ml ; 0.000343 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.89 |
Solubility : | 0.0386 mg/ml ; 0.00013 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.97 |
Solubility : | 0.00032 mg/ml ; 0.00000108 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.52 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
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