Alternatived Products of [ 16194-06-2 ]
Product Details of [ 16194-06-2 ]
CAS No. : | 16194-06-2 |
MDL No. : | MFCD00237929 |
Formula : |
C8H16ClN3O4
|
Boiling Point : |
No data available |
Linear Structure Formula : | - |
InChI Key : | KQKNCXWDPKPEDP-UHFFFAOYSA-N |
M.W : |
253.68
|
Pubchem ID : | 56777193 |
Synonyms : |
|
Calculated chemistry of [ 16194-06-2 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
16 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.62 |
Num. rotatable bonds : |
9 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
3.0 |
Molar Refractivity : |
57.53 |
TPSA : |
110.52 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-7.07 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
1.09 |
Log Po/w (WLOGP) : |
-1.46 |
Log Po/w (MLOGP) : |
-1.29 |
Log Po/w (SILICOS-IT) : |
-0.97 |
Consensus Log Po/w : |
-0.53 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-1.51 |
Solubility : |
7.92 mg/ml ; 0.0312 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
-3.0 |
Solubility : |
0.252 mg/ml ; 0.000993 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-1.23 |
Solubility : |
15.1 mg/ml ; 0.0596 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.99 |