Alternatived Products of [ 1380288-87-8 ]
Product Details of [ 1380288-87-8 ]
CAS No. : | 1380288-87-8 |
MDL No. : | MFCD24849416 |
Formula : |
C30H42N8O3
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | LXFOLMYKSYSZQS-XKHGBIBOSA-N |
M.W : |
562.71
|
Pubchem ID : | 57345410 |
Synonyms : |
EPZ-5676
|
Chemical Name : | (2R,3R,4S,5R)-2-(6-Amino-9H-purin-9-yl)-5-(((cis-3-(2-(5-(tert-butyl)-1H-benzo[d]imidazol-2-yl)ethyl)cyclobutyl)(isopropyl)amino)methyl)tetrahydrofuran-3,4-diol |
Calculated chemistry of [ 1380288-87-8 ]
Physicochemical Properties
Num. heavy atoms : |
41 |
Num. arom. heavy atoms : |
18 |
Fraction Csp3 : |
0.6 |
Num. rotatable bonds : |
9 |
Num. H-bond acceptors : |
8.0 |
Num. H-bond donors : |
4.0 |
Molar Refractivity : |
158.97 |
TPSA : |
151.23 Ų |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-6.67 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.67 |
Log Po/w (XLOGP3) : |
4.32 |
Log Po/w (WLOGP) : |
3.01 |
Log Po/w (MLOGP) : |
1.73 |
Log Po/w (SILICOS-IT) : |
2.24 |
Consensus Log Po/w : |
2.99 |
Druglikeness
Lipinski : |
2.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
1.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.17 |
Water Solubility
Log S (ESOL) : |
-5.78 |
Solubility : |
0.000931 mg/ml ; 0.00000165 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-7.21 |
Solubility : |
0.0000347 mg/ml ; 0.0000000617 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-5.77 |
Solubility : |
0.000958 mg/ml ; 0.0000017 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
3.0 |
Synthetic accessibility : |
5.9 |
Safety of [ 1380288-87-8 ]