Alternatived Products of [ 515-42-4 ]
Product Details of [ 515-42-4 ]
CAS No. : | 515-42-4 |
MDL No. : | MFCD00065179 |
Formula : |
C6H5NaO3S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | MZSDGDXXBZSFTG-UHFFFAOYSA-M |
M.W : |
180.16
|
Pubchem ID : | 517327 |
Synonyms : |
|
Chemical Name : | Sodium benzenesulfonate |
Calculated chemistry of [ 515-42-4 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
11 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.0 |
Num. rotatable bonds : |
1 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
34.45 |
TPSA : |
65.58 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-7.39 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
-6.73 |
Log Po/w (XLOGP3) : |
0.01 |
Log Po/w (WLOGP) : |
1.67 |
Log Po/w (MLOGP) : |
1.09 |
Log Po/w (SILICOS-IT) : |
0.21 |
Consensus Log Po/w : |
-0.75 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-1.3 |
Solubility : |
9.01 mg/ml ; 0.05 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
-0.94 |
Solubility : |
20.7 mg/ml ; 0.115 mol/l |
Class : |
Very soluble |
Log S (SILICOS-IT) : |
-1.73 |
Solubility : |
3.32 mg/ml ; 0.0185 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.04 |