Alternatived Products of [ 25316-59-0 ]
Product Details of [ 25316-59-0 ]
CAS No. : | 25316-59-0 |
MDL No. : | MFCD00011848 |
Formula : |
C19H34BrN
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | UDYGXWPMSJPFDG-UHFFFAOYSA-M |
M.W : |
356.38
|
Pubchem ID : | 2724282 |
Synonyms : |
|
Chemical Name : | Benzyltributylammonium bromide |
Calculated chemistry of [ 25316-59-0 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
21 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.68 |
Num. rotatable bonds : |
11 |
Num. H-bond acceptors : |
0.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
100.39 |
TPSA : |
0.0 ?2 |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-3.86 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
-0.58 |
Log Po/w (XLOGP3) : |
6.5 |
Log Po/w (WLOGP) : |
2.26 |
Log Po/w (MLOGP) : |
1.47 |
Log Po/w (SILICOS-IT) : |
5.29 |
Consensus Log Po/w : |
2.99 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
0.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-5.63 |
Solubility : |
0.000835 mg/ml ; 0.00000234 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-6.3 |
Solubility : |
0.00018 mg/ml ; 0.000000506 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-7.66 |
Solubility : |
0.0000078 mg/ml ; 0.0000000219 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
3.0 |
Synthetic accessibility : |
1.87 |
Categories