Alternatived Products of [ 405169-16-6 ]
Product Details of [ 405169-16-6 ]
CAS No. : | 405169-16-6 |
MDL No. : | MFCD10565680 |
Formula : |
C21H21FN6O
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | PIQCTGMSNWUMAF-UHFFFAOYSA-N |
M.W : |
392.43
|
Pubchem ID : | 135398510 |
Synonyms : |
CHIR-258;TKI258
|
Calculated chemistry of [ 405169-16-6 ]
Physicochemical Properties
Num. heavy atoms : |
29 |
Num. arom. heavy atoms : |
19 |
Fraction Csp3 : |
0.24 |
Num. rotatable bonds : |
2 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
3.0 |
Molar Refractivity : |
120.28 |
TPSA : |
94.04 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-7.53 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.26 |
Log Po/w (XLOGP3) : |
1.64 |
Log Po/w (WLOGP) : |
2.21 |
Log Po/w (MLOGP) : |
2.31 |
Log Po/w (SILICOS-IT) : |
3.27 |
Consensus Log Po/w : |
2.34 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.66 |
Solubility : |
0.086 mg/ml ; 0.000219 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.23 |
Solubility : |
0.232 mg/ml ; 0.000592 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-6.66 |
Solubility : |
0.0000866 mg/ml ; 0.000000221 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
3.2 |
Safety of [ 405169-16-6 ]