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CAS No. : | 886444-10-6 | MDL No. : | MFCD23135526 |
Formula : | C21H16N4O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | OWNLAEXAPHTKPH-UHFFFAOYSA-N |
M.W : | 356.38 | Pubchem ID : | 11508699 |
Synonyms : |
|
Num. heavy atoms : | 27 |
Num. arom. heavy atoms : | 23 |
Fraction Csp3 : | 0.05 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 101.77 |
TPSA : | 80.76 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) : | -6.41 cm/s |
Log Po/w (iLOGP) : | 2.67 |
Log Po/w (XLOGP3) : | 2.91 |
Log Po/w (WLOGP) : | 3.99 |
Log Po/w (MLOGP) : | 1.72 |
Log Po/w (SILICOS-IT) : | 4.41 |
Consensus Log Po/w : | 3.14 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -4.18 |
Solubility : | 0.0234 mg/ml ; 0.0000656 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -4.27 |
Solubility : | 0.0193 mg/ml ; 0.0000541 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -8.07 |
Solubility : | 0.00000301 mg/ml ; 0.0000000084 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.88 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
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