Alternatived Products of [ 953787-60-5 ]
Product Details of [ 953787-60-5 ]
CAS No. : | 953787-60-5 |
MDL No. : | MFCD09841142 |
Formula : |
C16H15F2N3O5S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | BHJURHFGXQKOST-UHFFFAOYSA-N |
M.W : |
399.37
|
Pubchem ID : | 23656392 |
Synonyms : |
|
Chemical Name : | 2-(((6-(Difluoromethoxy)-1H-benzo[d]imidazol-2-yl)sulfinyl)methyl)-3,4-dimethoxypyridine 1-oxide |
Calculated chemistry of [ 953787-60-5 ]
Physicochemical Properties
Num. heavy atoms : |
27 |
Num. arom. heavy atoms : |
15 |
Fraction Csp3 : |
0.25 |
Num. rotatable bonds : |
7 |
Num. H-bond acceptors : |
8.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
93.73 |
TPSA : |
118.11 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) : |
-7.76 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.71 |
Log Po/w (XLOGP3) : |
1.37 |
Log Po/w (WLOGP) : |
3.68 |
Log Po/w (MLOGP) : |
0.67 |
Log Po/w (SILICOS-IT) : |
1.34 |
Consensus Log Po/w : |
1.75 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.13 |
Solubility : |
0.297 mg/ml ; 0.000744 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.45 |
Solubility : |
0.141 mg/ml ; 0.000352 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-4.61 |
Solubility : |
0.00989 mg/ml ; 0.0000248 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
2.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
3.86 |
Safety of [ 953787-60-5 ]