Alternatived Products of [ 10108-87-9 ]
Product Details of [ 10108-87-9 ]
CAS No. : | 10108-87-9 |
MDL No. : | MFCD00059967 |
Formula : |
C13H30ClN
|
Boiling Point : |
No data available |
Linear Structure Formula : | - |
InChI Key : | HXWGXXDEYMNGCT-UHFFFAOYSA-M |
M.W : |
235.84
|
Pubchem ID : | 24951 |
Synonyms : |
|
Chemical Name : | N,N,N-Trimethyldecan-1-aminium chloride |
Calculated chemistry of [ 10108-87-9 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
15 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
1.0 |
Num. rotatable bonds : |
9 |
Num. H-bond acceptors : |
0.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
72.83 |
TPSA : |
0.0 ?2 |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-7.89 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
-2.9 |
Log Po/w (XLOGP3) : |
-0.22 |
Log Po/w (WLOGP) : |
0.84 |
Log Po/w (MLOGP) : |
0.26 |
Log Po/w (SILICOS-IT) : |
3.39 |
Consensus Log Po/w : |
0.27 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-0.57 |
Solubility : |
63.5 mg/ml ; 0.269 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
0.68 |
Solubility : |
1120.0 mg/ml ; 4.75 mol/l |
Class : |
Highly soluble |
Log S (SILICOS-IT) : |
-5.13 |
Solubility : |
0.00174 mg/ml ; 0.00000738 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
1.79 |