Alternatived Products of [ 866405-64-3 ]
Product Details of [ 866405-64-3 ]
CAS No. : | 866405-64-3 |
MDL No. : | MFCD08705402 |
Formula : |
C24H25N5O
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | XHBVYDAKJHETMP-UHFFFAOYSA-N |
M.W : |
399.49
|
Pubchem ID : | 11524144 |
Synonyms : |
|
Chemical Name : | 6-(4-(2-(Piperidin-1-yl)ethoxy)phenyl)-3-(pyridin-4-yl)pyrazolo[1,5-a]pyrimidine |
Calculated chemistry of [ 866405-64-3 ]
Physicochemical Properties
Num. heavy atoms : |
30 |
Num. arom. heavy atoms : |
21 |
Fraction Csp3 : |
0.29 |
Num. rotatable bonds : |
6 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
121.68 |
TPSA : |
55.55 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-6.35 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.87 |
Log Po/w (XLOGP3) : |
3.36 |
Log Po/w (WLOGP) : |
3.94 |
Log Po/w (MLOGP) : |
2.6 |
Log Po/w (SILICOS-IT) : |
3.64 |
Consensus Log Po/w : |
3.48 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-4.56 |
Solubility : |
0.0111 mg/ml ; 0.0000278 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-4.2 |
Solubility : |
0.025 mg/ml ; 0.0000625 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-7.57 |
Solubility : |
0.0000107 mg/ml ; 0.0000000269 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
3.06 |
Safety of [ 866405-64-3 ]
Signal Word: | Warning |
Class: | N/A |
Precautionary Statements: | P280 |
UN#: | N/A |
Hazard Statements: | H302-H312-H332 |
Packing Group: | N/A |
GHS Pictogram: |
|