Alternatived Products of [ 943962-47-8 ]
Product Details of [ 943962-47-8 ]
CAS No. : | 943962-47-8 |
MDL No. : | MFCD25976797 |
Formula : |
C19H15Cl2NO4S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | SIIPNDKXZOTLEA-UHFFFAOYSA-N |
M.W : |
424.30
|
Pubchem ID : | 16747776 |
Synonyms : |
|
Calculated chemistry of [ 943962-47-8 ]
Physicochemical Properties
Num. heavy atoms : |
27 |
Num. arom. heavy atoms : |
18 |
Fraction Csp3 : |
0.05 |
Num. rotatable bonds : |
5 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
107.53 |
TPSA : |
84.01 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-4.99 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.7 |
Log Po/w (XLOGP3) : |
5.49 |
Log Po/w (WLOGP) : |
6.07 |
Log Po/w (MLOGP) : |
3.56 |
Log Po/w (SILICOS-IT) : |
3.93 |
Consensus Log Po/w : |
4.35 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
1.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-6.09 |
Solubility : |
0.000343 mg/ml ; 0.000000808 mol/l |
Class : |
Poorly soluble |
Log S (Ali) : |
-7.01 |
Solubility : |
0.0000412 mg/ml ; 0.0000000972 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-8.09 |
Solubility : |
0.00000343 mg/ml ; 0.0000000081 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
1.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.07 |
Safety of [ 943962-47-8 ]