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CAS No. : | 890764-36-0 | MDL No. : | MFCD12546140 |
Formula : | C22H16N4O3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | KIALCSMRIHRFPL-UHFFFAOYSA-N |
M.W : | 384.39 | Pubchem ID : | 11610682 |
Synonyms : |
|
Num. heavy atoms : | 29 |
Num. arom. heavy atoms : | 23 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 112.04 |
TPSA : | 92.74 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | Yes |
CYP2C9 inhibitor : | Yes |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.41 cm/s |
Log Po/w (iLOGP) : | 2.81 |
Log Po/w (XLOGP3) : | 4.55 |
Log Po/w (WLOGP) : | 4.51 |
Log Po/w (MLOGP) : | 3.16 |
Log Po/w (SILICOS-IT) : | 1.48 |
Consensus Log Po/w : | 3.3 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -5.28 |
Solubility : | 0.00201 mg/ml ; 0.00000524 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -6.22 |
Solubility : | 0.000231 mg/ml ; 0.000000602 mol/l |
Class : | Poorly soluble |
Log S (SILICOS-IT) : | -7.28 |
Solubility : | 0.0000204 mg/ml ; 0.000000053 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 2.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.95 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P280-P301+P312-P302+P352-P305+P351+P338 | UN#: | |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | |
GHS Pictogram: |
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