Alternatived Products of [ 1254944-66-5 ]
Product Details of [ 1254944-66-5 ]
CAS No. : | 1254944-66-5 |
MDL No. : | MFCD18782736 |
Formula : |
C18H19NO3S2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | UIEBLUZPSFAFOC-UHFFFAOYSA-N |
M.W : |
361.48
|
Pubchem ID : | 53393127 |
Synonyms : |
|
Chemical Name : | Ethyl 2-(5-(methylthio)thiophene-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate |
Calculated chemistry of [ 1254944-66-5 ]
Physicochemical Properties
Num. heavy atoms : |
24 |
Num. arom. heavy atoms : |
11 |
Fraction Csp3 : |
0.33 |
Num. rotatable bonds : |
6 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
100.9 |
TPSA : |
100.15 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-5.6 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.47 |
Log Po/w (XLOGP3) : |
4.09 |
Log Po/w (WLOGP) : |
3.07 |
Log Po/w (MLOGP) : |
2.91 |
Log Po/w (SILICOS-IT) : |
4.4 |
Consensus Log Po/w : |
3.59 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-4.6 |
Solubility : |
0.00906 mg/ml ; 0.0000251 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-5.9 |
Solubility : |
0.000457 mg/ml ; 0.00000126 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-5.0 |
Solubility : |
0.00361 mg/ml ; 0.00001 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.38 |
Safety of [ 1254944-66-5 ]