Alternatived Products of [ 177966-61-9 ]
Product Details of [ 177966-61-9 ]
CAS No. : | 177966-61-9 |
MDL No. : | MFCD00672563 |
Formula : |
C26H21NO4S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | BQIZNDWONIMCGM-HSZRJFAPSA-N |
M.W : |
443.51
|
Pubchem ID : | 7033157 |
Synonyms : |
|
Calculated chemistry of [ 177966-61-9 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
32 |
Num. arom. heavy atoms : |
21 |
Fraction Csp3 : |
0.15 |
Num. rotatable bonds : |
8 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
125.04 |
TPSA : |
103.87 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-4.99 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.9 |
Log Po/w (XLOGP3) : |
5.66 |
Log Po/w (WLOGP) : |
5.44 |
Log Po/w (MLOGP) : |
3.96 |
Log Po/w (SILICOS-IT) : |
5.7 |
Consensus Log Po/w : |
4.73 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.56 |
Water Solubility
Log S (ESOL) : |
-6.11 |
Solubility : |
0.000342 mg/ml ; 0.000000771 mol/l |
Class : |
Poorly soluble |
Log S (Ali) : |
-7.61 |
Solubility : |
0.000011 mg/ml ; 0.0000000248 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-8.27 |
Solubility : |
0.00000237 mg/ml ; 0.0000000054 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
3.0 |
Synthetic accessibility : |
4.27 |
Safety of [ 177966-61-9 ]