Alternatived Products of [ 124-03-8 ]
Product Details of [ 124-03-8 ]
CAS No. : | 124-03-8 |
MDL No. : | MFCD00011774 |
Formula : |
C20H44BrN
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | VUFOSBDICLTFMS-UHFFFAOYSA-M |
M.W : |
378.47
|
Pubchem ID : | 31280 |
Synonyms : |
|
Chemical Name : | Ethylhexadecyldimethylammonium bromide |
Calculated chemistry of [ 124-03-8 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
22 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
1.0 |
Num. rotatable bonds : |
16 |
Num. H-bond acceptors : |
0.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
109.56 |
TPSA : |
0.0 ?2 |
Pharmacokinetics
GI absorption : |
Low |
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) : |
-6.07 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
-1.57 |
Log Po/w (XLOGP3) : |
3.57 |
Log Po/w (WLOGP) : |
3.57 |
Log Po/w (MLOGP) : |
2.04 |
Log Po/w (SILICOS-IT) : |
6.48 |
Consensus Log Po/w : |
2.82 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
0.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.38 |
Solubility : |
0.158 mg/ml ; 0.000417 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.26 |
Solubility : |
0.21 mg/ml ; 0.000555 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-7.95 |
Solubility : |
0.00000425 mg/ml ; 0.0000000112 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
3.0 |
Synthetic accessibility : |
2.65 |