Alternatived Products of [ 717906-29-1 ]
Product Details of [ 717906-29-1 ]
CAS No. : | 717906-29-1 |
MDL No. : | MFCD16038300 |
Formula : |
C22H21F3N6O3S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | POJZIZBONPAWIV-UHFFFAOYSA-N |
M.W : |
506.50
|
Pubchem ID : | 11598628 |
Synonyms : |
|
Calculated chemistry of [ 717906-29-1 ]
Physicochemical Properties
Num. heavy atoms : |
35 |
Num. arom. heavy atoms : |
18 |
Fraction Csp3 : |
0.23 |
Num. rotatable bonds : |
8 |
Num. H-bond acceptors : |
8.0 |
Num. H-bond donors : |
3.0 |
Molar Refractivity : |
128.83 |
TPSA : |
124.7 Ų |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-7.42 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.63 |
Log Po/w (XLOGP3) : |
2.77 |
Log Po/w (WLOGP) : |
5.06 |
Log Po/w (MLOGP) : |
1.82 |
Log Po/w (SILICOS-IT) : |
2.22 |
Consensus Log Po/w : |
2.9 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-4.58 |
Solubility : |
0.0134 mg/ml ; 0.0000264 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-5.04 |
Solubility : |
0.00457 mg/ml ; 0.00000903 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-8.42 |
Solubility : |
0.00000191 mg/ml ; 0.0000000038 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.48 |
Safety of [ 717906-29-1 ]