Alternatived Products of [ 55778-02-4 ]
Product Details of [ 55778-02-4 ]
CAS No. : | 55778-02-4 |
MDL No. : | MFCD18086914 |
Formula : |
C18H18N4
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | KBVFRXIGQQRMEF-UHFFFAOYSA-N |
M.W : |
290.36
|
Pubchem ID : | 11565518 |
Synonyms : |
|
Chemical Name : | N,N'-(1,4-Phenylenebis(methylene))bis(pyridin-2-amine) |
Calculated chemistry of [ 55778-02-4 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
22 |
Num. arom. heavy atoms : |
18 |
Fraction Csp3 : |
0.11 |
Num. rotatable bonds : |
6 |
Num. H-bond acceptors : |
2.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
89.62 |
TPSA : |
49.84 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-5.65 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.77 |
Log Po/w (XLOGP3) : |
3.41 |
Log Po/w (WLOGP) : |
3.02 |
Log Po/w (MLOGP) : |
2.39 |
Log Po/w (SILICOS-IT) : |
3.13 |
Consensus Log Po/w : |
2.94 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-4.0 |
Solubility : |
0.0292 mg/ml ; 0.0001 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-4.14 |
Solubility : |
0.0212 mg/ml ; 0.000073 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-7.59 |
Solubility : |
0.00000741 mg/ml ; 0.0000000255 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
1.99 |
Categories