Alternatived Products of [ 1338466-77-5 ]
Product Details of [ 1338466-77-5 ]
CAS No. : | 1338466-77-5 |
MDL No. : | MFCD25563264 |
Formula : |
C28H41N7O4
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | WXRGFPHDRFQODR-ICLZECGLSA-N |
M.W : |
539.67
|
Pubchem ID : | 56962336 |
Synonyms : |
|
Chemical Name : | 1-(3-((((2R,3S,4R,5R)-5-(4-Amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)(isopropyl)amino)propyl)-3-(4-(tert-butyl)phenyl)urea |
Calculated chemistry of [ 1338466-77-5 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
39 |
Num. arom. heavy atoms : |
15 |
Fraction Csp3 : |
0.54 |
Num. rotatable bonds : |
12 |
Num. H-bond acceptors : |
7.0 |
Num. H-bond donors : |
5.0 |
Molar Refractivity : |
151.75 |
TPSA : |
150.79 ?2 |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-7.75 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
4.03 |
Log Po/w (XLOGP3) : |
2.6 |
Log Po/w (WLOGP) : |
2.35 |
Log Po/w (MLOGP) : |
1.56 |
Log Po/w (SILICOS-IT) : |
0.89 |
Consensus Log Po/w : |
2.28 |
Druglikeness
Lipinski : |
2.0 |
Ghose : |
None |
Veber : |
2.0 |
Egan : |
1.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.17 |
Water Solubility
Log S (ESOL) : |
-4.32 |
Solubility : |
0.026 mg/ml ; 0.0000482 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-5.42 |
Solubility : |
0.00207 mg/ml ; 0.00000384 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-5.46 |
Solubility : |
0.00185 mg/ml ; 0.00000343 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
5.41 |
Safety of [ 1338466-77-5 ]