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CAS No. : | 267402-71-1 | MDL No. : | MFCD02683596 |
Formula : | C24H28N6O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IDCOTQWQVPRTNK-UHFFFAOYSA-N |
M.W : | 432.52 | Pubchem ID : | 4273 |
Synonyms : |
|
Num. heavy atoms : | 32 |
Num. arom. heavy atoms : | 21 |
Fraction Csp3 : | 0.29 |
Num. rotatable bonds : | 9 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 126.77 |
TPSA : | 86.12 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 : | Yes |
Log Kp (skin permeation) : | -5.87 cm/s |
Log Po/w (iLOGP) : | 4.38 |
Log Po/w (XLOGP3) : | 4.32 |
Log Po/w (WLOGP) : | 3.96 |
Log Po/w (MLOGP) : | 2.63 |
Log Po/w (SILICOS-IT) : | 3.3 |
Consensus Log Po/w : | 3.72 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -5.13 |
Solubility : | 0.00317 mg/ml ; 0.00000733 mol/l |
Class : | Moderately soluble |
Log S (Ali) : | -5.84 |
Solubility : | 0.000621 mg/ml ; 0.00000144 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -8.26 |
Solubility : | 0.00000238 mg/ml ; 0.0000000055 mol/l |
Class : | Poorly soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 3.0 |
Synthetic accessibility : | 3.36 |
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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