Alternatived Products of [ 1184136-10-4 ]
Product Details of [ 1184136-10-4 ]
CAS No. : | 1184136-10-4 |
MDL No. : | MFCD23098916 |
Formula : |
C16H21BrN2O
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | OWGLFIKZKQOYHZ-UHFFFAOYSA-N |
M.W : |
337.25
|
Pubchem ID : | 61041645 |
Synonyms : |
|
Calculated chemistry of [ 1184136-10-4 ]
Physicochemical Properties
Num. heavy atoms : |
20 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.56 |
Num. rotatable bonds : |
3 |
Num. H-bond acceptors : |
2.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
92.19 |
TPSA : |
23.55 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-6.12 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.3 |
Log Po/w (XLOGP3) : |
3.15 |
Log Po/w (WLOGP) : |
2.39 |
Log Po/w (MLOGP) : |
3.12 |
Log Po/w (SILICOS-IT) : |
3.0 |
Consensus Log Po/w : |
2.99 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.94 |
Solubility : |
0.0388 mg/ml ; 0.000115 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.31 |
Solubility : |
0.163 mg/ml ; 0.000485 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-4.11 |
Solubility : |
0.0264 mg/ml ; 0.0000783 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
2.47 |
Safety of [ 1184136-10-4 ]