Alternatived Products of [ 155138-25-3 ]
Product Details of [ 155138-25-3 ]
CAS No. : | 155138-25-3 |
MDL No. : | MFCD08445581 |
Formula : |
C10H13Cl2NO
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | VUEDLLVHFJZRCC-UHFFFAOYSA-N |
M.W : | 234.12 g/mol |
Pubchem ID : | 14425824 |
Synonyms : |
|
Calculated chemistry of [ 155138-25-3 ]
Physicochemical Properties
Num. heavy atoms : |
14 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.4 |
Num. rotatable bonds : |
1 |
Num. H-bond acceptors : |
2.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
63.49 |
TPSA : |
21.26 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-5.92 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
2.54 |
Log Po/w (WLOGP) : |
2.1 |
Log Po/w (MLOGP) : |
2.01 |
Log Po/w (SILICOS-IT) : |
2.77 |
Consensus Log Po/w : |
1.88 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.14 |
Solubility : |
0.168 mg/ml ; 0.00072 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-2.63 |
Solubility : |
0.545 mg/ml ; 0.00233 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-3.69 |
Solubility : |
0.048 mg/ml ; 0.000205 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.18 |
Safety of [ 155138-25-3 ]