Alternatived Products of [ 1373268-67-7 ]
Product Details of [ 1373268-67-7 ]
CAS No. : | 1373268-67-7 |
MDL No. : | N/A |
Formula : |
C24H34N6O
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | XNUNVQKARNSSEO-UHFFFAOYSA-N |
M.W : |
422.57
|
Pubchem ID : | 56961879 |
Synonyms : |
|
Chemical Name : | 6-(4-(1-Isopropylpiperidin-4-yl)-1,4-diazepan-1-yl)-N-(pyridin-4-yl)picolinamide |
Calculated chemistry of [ 1373268-67-7 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
31 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.54 |
Num. rotatable bonds : |
6 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
135.66 |
TPSA : |
64.6 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-6.77 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.26 |
Log Po/w (XLOGP3) : |
2.97 |
Log Po/w (WLOGP) : |
1.78 |
Log Po/w (MLOGP) : |
1.7 |
Log Po/w (SILICOS-IT) : |
1.99 |
Consensus Log Po/w : |
2.34 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-4.22 |
Solubility : |
0.0254 mg/ml ; 0.0000601 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-3.99 |
Solubility : |
0.0433 mg/ml ; 0.000102 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-5.45 |
Solubility : |
0.0015 mg/ml ; 0.00000356 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
3.93 |
Safety of [ 1373268-67-7 ]