Alternatived Products of [ 4857-44-7 ]
Product Details of [ 4857-44-7 ]
CAS No. : | 4857-44-7 |
MDL No. : | MFCD00042725 |
Formula : |
C10H18CaO6S2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | ABRVDWASZFDIEH-UHFFFAOYSA-L |
M.W : |
338.45
|
Pubchem ID : | 107344 |
Synonyms : |
|
Calculated chemistry of [ 4857-44-7 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
19 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.8 |
Num. rotatable bonds : |
8 |
Num. H-bond acceptors : |
6.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
69.46 |
TPSA : |
171.32 ?2 |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-8.11 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
-40.52 |
Log Po/w (XLOGP3) : |
0.36 |
Log Po/w (WLOGP) : |
-2.3 |
Log Po/w (MLOGP) : |
-0.09 |
Log Po/w (SILICOS-IT) : |
0.09 |
Consensus Log Po/w : |
-8.49 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
1.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-1.64 |
Solubility : |
7.8 mg/ml ; 0.0231 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
-3.52 |
Solubility : |
0.102 mg/ml ; 0.0003 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-0.02 |
Solubility : |
326.0 mg/ml ; 0.964 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
3.65 |