Alternatived Products of [ 2101517-69-3 ]
Product Details of [ 2101517-69-3 ]
CAS No. : | 2101517-69-3 |
MDL No. : | MFCD31693829 |
Formula : |
C23H15F8N3OS
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | BDBWQANRZRCMMD-LJQANCHMSA-N |
M.W : |
533.44
|
Pubchem ID : | 146014432 |
Synonyms : |
|
Calculated chemistry of [ 2101517-69-3 ]
Physicochemical Properties
Num. heavy atoms : |
36 |
Num. arom. heavy atoms : |
18 |
Fraction Csp3 : |
0.13 |
Num. rotatable bonds : |
10 |
Num. H-bond acceptors : |
9.0 |
Num. H-bond donors : |
3.0 |
Molar Refractivity : |
119.39 |
TPSA : |
85.25 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) : |
-5.23 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.88 |
Log Po/w (XLOGP3) : |
6.09 |
Log Po/w (WLOGP) : |
9.11 |
Log Po/w (MLOGP) : |
5.11 |
Log Po/w (SILICOS-IT) : |
7.15 |
Consensus Log Po/w : |
6.27 |
Druglikeness
Lipinski : |
2.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
1.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.17 |
Water Solubility
Log S (ESOL) : |
-6.69 |
Solubility : |
0.000108 mg/ml ; 0.000000202 mol/l |
Class : |
Poorly soluble |
Log S (Ali) : |
-7.66 |
Solubility : |
0.0000116 mg/ml ; 0.0000000218 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-9.85 |
Solubility : |
0.0000000753 mg/ml ; 0.0000000001 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
3.0 |
Synthetic accessibility : |
3.63 |
Safety of [ 2101517-69-3 ]