Alternatived Products of [ 1649450-12-3 ]
Product Details of [ 1649450-12-3 ]
CAS No. : | 1649450-12-3 |
MDL No. : | MFCD28975158 |
Formula : |
C21H29N3O4
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | WBLVOWHFRUAMCP-UHFFFAOYSA-N |
M.W : |
387.47
|
Pubchem ID : | 70679283 |
Synonyms : |
|
Chemical Name : | N-((3-Isopropylisoxazol-5-yl)methyl)-4-methoxy-3-((1-methylpiperidin-4-yl)oxy)benzamide |
Calculated chemistry of [ 1649450-12-3 ]
Physicochemical Properties
Num. heavy atoms : |
28 |
Num. arom. heavy atoms : |
11 |
Fraction Csp3 : |
0.52 |
Num. rotatable bonds : |
8 |
Num. H-bond acceptors : |
6.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
110.28 |
TPSA : |
76.83 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-6.63 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.85 |
Log Po/w (XLOGP3) : |
2.87 |
Log Po/w (WLOGP) : |
2.68 |
Log Po/w (MLOGP) : |
1.5 |
Log Po/w (SILICOS-IT) : |
3.19 |
Consensus Log Po/w : |
2.82 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.81 |
Solubility : |
0.0596 mg/ml ; 0.000154 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-4.14 |
Solubility : |
0.0279 mg/ml ; 0.000072 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-5.67 |
Solubility : |
0.000836 mg/ml ; 0.00000216 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.38 |
Safety of [ 1649450-12-3 ]