Alternatived Products of [ 725247-18-7 ]
Product Details of [ 725247-18-7 ]
CAS No. : | 725247-18-7 |
MDL No. : | MFCD08277031 |
Formula : |
C23H13F9N4O3S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | HQFNFOOGGLSBBT-AWNIVKPZSA-N |
M.W : |
596.43
|
Pubchem ID : | 6918788 |
Synonyms : |
Compound 12
|
Calculated chemistry of [ 725247-18-7 ]
Physicochemical Properties
Num. heavy atoms : |
40 |
Num. arom. heavy atoms : |
17 |
Fraction Csp3 : |
0.22 |
Num. rotatable bonds : |
11 |
Num. H-bond acceptors : |
15.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
120.87 |
TPSA : |
125.37 Ų |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-5.28 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.1 |
Log Po/w (XLOGP3) : |
6.56 |
Log Po/w (WLOGP) : |
9.73 |
Log Po/w (MLOGP) : |
3.42 |
Log Po/w (SILICOS-IT) : |
7.4 |
Consensus Log Po/w : |
6.04 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
1.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-7.26 |
Solubility : |
0.0000328 mg/ml ; 0.0000000551 mol/l |
Class : |
Poorly soluble |
Log S (Ali) : |
-8.99 |
Solubility : |
0.000000609 mg/ml ; 0.000000001 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-8.77 |
Solubility : |
0.00000102 mg/ml ; 0.0000000017 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
2.0 alert |
Leadlikeness : |
3.0 |
Synthetic accessibility : |
3.94 |
Safety of [ 725247-18-7 ]