Alternatived Products of [ 1627709-94-7 ]
Product Details of [ 1627709-94-7 ]
CAS No. : | 1627709-94-7 |
MDL No. : | MFCD29905461 |
Formula : |
C21H18F2N2O2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | YUYJEQHNWKQNBT-UHFFFAOYSA-N |
M.W : |
368.38
|
Pubchem ID : | 118704762 |
Synonyms : |
|
Chemical Name : | 2,6-Difluoro-4-(4-(4-morpholinophenyl)pyridin-3-yl)phenol |
Calculated chemistry of [ 1627709-94-7 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
27 |
Num. arom. heavy atoms : |
18 |
Fraction Csp3 : |
0.19 |
Num. rotatable bonds : |
3 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
102.77 |
TPSA : |
45.59 ?2 |
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) : |
-5.92 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.89 |
Log Po/w (XLOGP3) : |
3.7 |
Log Po/w (WLOGP) : |
4.7 |
Log Po/w (MLOGP) : |
3.02 |
Log Po/w (SILICOS-IT) : |
4.75 |
Consensus Log Po/w : |
3.81 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-4.75 |
Solubility : |
0.00655 mg/ml ; 0.0000178 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-4.35 |
Solubility : |
0.0165 mg/ml ; 0.0000449 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-7.18 |
Solubility : |
0.0000246 mg/ml ; 0.0000000667 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
2.62 |
Safety of [ 1627709-94-7 ]