Alternatived Products of [ 109-46-6 ]
Product Details of [ 109-46-6 ]
CAS No. : | 109-46-6 |
MDL No. : | MFCD00004926 |
Formula : |
C9H20N2S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | KFFQABQEJATQAT-UHFFFAOYSA-N |
M.W : |
188.33
|
Pubchem ID : | 2723622 |
Synonyms : |
|
Calculated chemistry of [ 109-46-6 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
12 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.89 |
Num. rotatable bonds : |
8 |
Num. H-bond acceptors : |
0.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
58.77 |
TPSA : |
56.15 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-5.5 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.81 |
Log Po/w (XLOGP3) : |
2.75 |
Log Po/w (WLOGP) : |
2.05 |
Log Po/w (MLOGP) : |
1.87 |
Log Po/w (SILICOS-IT) : |
2.78 |
Consensus Log Po/w : |
2.45 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-2.21 |
Solubility : |
1.16 mg/ml ; 0.00614 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.58 |
Solubility : |
0.0491 mg/ml ; 0.000261 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-3.34 |
Solubility : |
0.0859 mg/ml ; 0.000456 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
2.16 |