Alternatived Products of [ 51127-08-3 ]
Product Details of [ 51127-08-3 ]
CAS No. : | 51127-08-3 |
MDL No. : | MFCD00058287 |
Formula : |
C6H17Cl2N3O
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | AIYVJLPYZQDCKV-XRIGFGBMSA-N |
M.W : |
218.13
|
Pubchem ID : | 20760365 |
Synonyms : |
|
Calculated chemistry of [ 51127-08-3 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
12 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.83 |
Num. rotatable bonds : |
5 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
3.0 |
Molar Refractivity : |
53.21 |
TPSA : |
95.13 ?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) : |
-7.5 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
0.18 |
Log Po/w (WLOGP) : |
0.53 |
Log Po/w (MLOGP) : |
-0.18 |
Log Po/w (SILICOS-IT) : |
-0.96 |
Consensus Log Po/w : |
-0.09 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-0.98 |
Solubility : |
23.1 mg/ml ; 0.106 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
-1.74 |
Solubility : |
4.01 mg/ml ; 0.0184 mol/l |
Class : |
Very soluble |
Log S (SILICOS-IT) : |
-0.4 |
Solubility : |
87.4 mg/ml ; 0.401 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.89 |
Categories