Alternatived Products of [ 944547-46-0 ]
Product Details of [ 944547-46-0 ]
CAS No. : | 944547-46-0 |
MDL No. : | MFCD03409284 |
Formula : |
C24H17ClF2N6O4
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | YPPNLSKYXDXQGD-UHFFFAOYSA-N |
M.W : | 526.88 g/mol |
Pubchem ID : | 1045147 |
Synonyms : |
|
Calculated chemistry of [ 944547-46-0 ]
Physicochemical Properties
Num. heavy atoms : |
37 |
Num. arom. heavy atoms : |
25 |
Fraction Csp3 : |
0.12 |
Num. rotatable bonds : |
9 |
Num. H-bond acceptors : |
9.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
127.86 |
TPSA : |
116.55 Ų |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-6.32 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.83 |
Log Po/w (XLOGP3) : |
4.5 |
Log Po/w (WLOGP) : |
5.43 |
Log Po/w (MLOGP) : |
2.44 |
Log Po/w (SILICOS-IT) : |
3.03 |
Consensus Log Po/w : |
3.85 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-5.85 |
Solubility : |
0.000748 mg/ml ; 0.00000142 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-6.67 |
Solubility : |
0.000113 mg/ml ; 0.000000215 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-7.99 |
Solubility : |
0.00000544 mg/ml ; 0.0000000103 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
3.0 |
Synthetic accessibility : |
3.74 |
Safety of [ 944547-46-0 ]