Alternatived Products of [ 110851-66-6 ]
Product Details of [ 110851-66-6 ]
CAS No. : | 110851-66-6 |
MDL No. : | MFCD09750675 |
Formula : |
C18H32S
|
Boiling Point : |
No data available |
Linear Structure Formula : | - |
InChI Key : | CAEIOINMYGTXNS-UHFFFAOYSA-N |
M.W : |
280.51
|
Pubchem ID : | 14900816 |
Synonyms : |
|
Calculated chemistry of [ 110851-66-6 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
19 |
Num. arom. heavy atoms : |
5 |
Fraction Csp3 : |
0.78 |
Num. rotatable bonds : |
13 |
Num. H-bond acceptors : |
0.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
91.78 |
TPSA : |
28.24 ?2 |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-1.39 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
4.86 |
Log Po/w (XLOGP3) : |
9.32 |
Log Po/w (WLOGP) : |
6.99 |
Log Po/w (MLOGP) : |
5.31 |
Log Po/w (SILICOS-IT) : |
7.81 |
Consensus Log Po/w : |
6.86 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
1.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-6.79 |
Solubility : |
0.0000458 mg/ml ; 0.000000163 mol/l |
Class : |
Poorly soluble |
Log S (Ali) : |
-9.82 |
Solubility : |
0.0000000429 mg/ml ; 0.0000000002 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-7.31 |
Solubility : |
0.0000136 mg/ml ; 0.0000000486 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.13 |
Safety of [ 110851-66-6 ]