Alternatived Products of [ 61545-99-1 ]
Product Details of [ 61545-99-1 ]
CAS No. : | 61545-99-1 |
MDL No. : | MFCD10566918 |
Formula : |
C12H23BrN2
|
Boiling Point : |
No data available |
Linear Structure Formula : | - |
InChI Key : | URVSXZLUUCVGQM-UHFFFAOYSA-M |
M.W : |
275.23
|
Pubchem ID : | 10849985 |
Synonyms : |
|
Calculated chemistry of [ 61545-99-1 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
15 |
Num. arom. heavy atoms : |
5 |
Fraction Csp3 : |
0.75 |
Num. rotatable bonds : |
7 |
Num. H-bond acceptors : |
0.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
71.86 |
TPSA : |
8.81 ?2 |
Pharmacokinetics
GI absorption : |
Low |
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) : |
-4.81 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
-2.78 |
Log Po/w (XLOGP3) : |
4.47 |
Log Po/w (WLOGP) : |
-0.32 |
Log Po/w (MLOGP) : |
2.6 |
Log Po/w (SILICOS-IT) : |
2.37 |
Consensus Log Po/w : |
1.27 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-4.15 |
Solubility : |
0.0196 mg/ml ; 0.0000713 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-4.37 |
Solubility : |
0.0116 mg/ml ; 0.0000422 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-3.2 |
Solubility : |
0.174 mg/ml ; 0.000632 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.08 |
Safety of [ 61545-99-1 ]
Signal Word: | Warning |
Class: | |
Precautionary Statements: | P305+P351+P338 |
UN#: | |
Hazard Statements: | H315-H319 |
Packing Group: | |
GHS Pictogram: |
|