Alternatived Products of [ 1048371-03-4 ]
Product Details of [ 1048371-03-4 ]
CAS No. : | 1048371-03-4 |
MDL No. : | MFCD14051631 |
Formula : |
C17H13NO3
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | JJWMRRNGWSITSQ-UHFFFAOYSA-N |
M.W : |
279.29
|
Pubchem ID : | 25015515 |
Synonyms : |
GKT237841
|
Chemical Name : | 5-(2-Oxo-2-phenylethoxy)isoquinolin-1(2H)-one |
Calculated chemistry of [ 1048371-03-4 ]
Physicochemical Properties
Num. heavy atoms : |
21 |
Num. arom. heavy atoms : |
16 |
Fraction Csp3 : |
0.06 |
Num. rotatable bonds : |
4 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
80.78 |
TPSA : |
59.16 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-6.07 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.2 |
Log Po/w (XLOGP3) : |
2.72 |
Log Po/w (WLOGP) : |
2.79 |
Log Po/w (MLOGP) : |
2.04 |
Log Po/w (SILICOS-IT) : |
3.92 |
Consensus Log Po/w : |
2.73 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.59 |
Solubility : |
0.0726 mg/ml ; 0.00026 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.62 |
Solubility : |
0.0676 mg/ml ; 0.000242 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-6.22 |
Solubility : |
0.00017 mg/ml ; 0.000000608 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
2.09 |
Safety of [ 1048371-03-4 ]