Alternatived Products of [ 94166-62-8 ]
Product Details of [ 94166-62-8 ]
CAS No. : | 94166-62-8 |
MDL No. : | MFCD00137799 |
Formula : |
C6H11Cl2N3O
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | HFTXXPTXSCLIIP-UHFFFAOYSA-N |
M.W : | 212.08 g/mol |
Pubchem ID : | 3023919 |
Synonyms : |
|
Calculated chemistry of [ 94166-62-8 ]
Physicochemical Properties
Num. heavy atoms : |
12 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.17 |
Num. rotatable bonds : |
1 |
Num. H-bond acceptors : |
2.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
53.47 |
TPSA : |
74.16 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-6.37 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
1.73 |
Log Po/w (WLOGP) : |
1.87 |
Log Po/w (MLOGP) : |
0.44 |
Log Po/w (SILICOS-IT) : |
-0.08 |
Consensus Log Po/w : |
0.79 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-2.55 |
Solubility : |
0.599 mg/ml ; 0.00283 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-2.9 |
Solubility : |
0.265 mg/ml ; 0.00125 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-1.41 |
Solubility : |
8.31 mg/ml ; 0.0392 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.18 |