Alternatived Products of [ 1262681-31-1 ]
Product Details of [ 1262681-31-1 ]
CAS No. : | 1262681-31-1 |
MDL No. : | MFCD22380755 |
Formula : |
C21H35N3O6S
|
Boiling Point : |
No data available |
Linear Structure Formula : | - |
InChI Key : | - |
M.W : |
457.58
|
Pubchem ID : | - |
Synonyms : |
|
Calculated chemistry of [ 1262681-31-1 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
31 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.81 |
Num. rotatable bonds : |
19 |
Num. H-bond acceptors : |
6.0 |
Num. H-bond donors : |
3.0 |
Molar Refractivity : |
125.95 |
TPSA : |
132.45 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-9.37 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
4.34 |
Log Po/w (XLOGP3) : |
-0.39 |
Log Po/w (WLOGP) : |
-0.15 |
Log Po/w (MLOGP) : |
-0.17 |
Log Po/w (SILICOS-IT) : |
2.94 |
Consensus Log Po/w : |
1.31 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
1.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-1.18 |
Solubility : |
30.4 mg/ml ; 0.0665 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
-1.93 |
Solubility : |
5.4 mg/ml ; 0.0118 mol/l |
Class : |
Very soluble |
Log S (SILICOS-IT) : |
-4.85 |
Solubility : |
0.00649 mg/ml ; 0.0000142 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
2.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
4.9 |
Safety of [ 1262681-31-1 ]