Alternatived Products of [ 446859-33-2 ]
Product Details of [ 446859-33-2 ]
CAS No. : | 446859-33-2 |
MDL No. : | |
Formula : |
C17H13N5
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | LBPKYPYHDKKRFS-UHFFFAOYSA-N |
M.W : |
287.32
|
Pubchem ID : | 449054 |
Synonyms : |
|
Chemical Name : | 2-(3-(6-Methylpyridin-2-yl)-1H-pyrazol-4-yl)-1,5-naphthyridine |
Calculated chemistry of [ 446859-33-2 ]
Physicochemical Properties
Num. heavy atoms : |
22 |
Num. arom. heavy atoms : |
21 |
Fraction Csp3 : |
0.06 |
Num. rotatable bonds : |
2 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
85.32 |
TPSA : |
67.35 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-6.5 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.6 |
Log Po/w (XLOGP3) : |
2.19 |
Log Po/w (WLOGP) : |
3.39 |
Log Po/w (MLOGP) : |
1.18 |
Log Po/w (SILICOS-IT) : |
3.9 |
Consensus Log Po/w : |
2.45 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.58 |
Solubility : |
0.0764 mg/ml ; 0.000266 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.24 |
Solubility : |
0.166 mg/ml ; 0.000578 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-7.21 |
Solubility : |
0.0000178 mg/ml ; 0.0000000618 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
2.81 |
Safety of [ 446859-33-2 ]