Alternatived Products of [ 898044-15-0 ]
Product Details of [ 898044-15-0 ]
CAS No. : | 898044-15-0 |
MDL No. : | MFCD18633226 |
Formula : |
C25H30N8OS
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | AYCPARAPKDAOEN-LJQANCHMSA-N |
M.W : |
490.62
|
Pubchem ID : | 25227462 |
Synonyms : |
PF-03758309;PF-309
|
Calculated chemistry of [ 898044-15-0 ]
Physicochemical Properties
Num. heavy atoms : |
35 |
Num. arom. heavy atoms : |
20 |
Fraction Csp3 : |
0.36 |
Num. rotatable bonds : |
8 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
3.0 |
Molar Refractivity : |
143.01 |
TPSA : |
130.31 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-7.09 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
3.44 |
Log Po/w (XLOGP3) : |
3.1 |
Log Po/w (WLOGP) : |
3.56 |
Log Po/w (MLOGP) : |
2.3 |
Log Po/w (SILICOS-IT) : |
3.77 |
Consensus Log Po/w : |
3.24 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-4.73 |
Solubility : |
0.00914 mg/ml ; 0.0000186 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-5.5 |
Solubility : |
0.00154 mg/ml ; 0.00000313 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-7.96 |
Solubility : |
0.00000543 mg/ml ; 0.0000000111 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
4.6 |
Safety of [ 898044-15-0 ]
Signal Word: | Warning |
Class: | N/A |
Precautionary Statements: | P280 |
UN#: | N/A |
Hazard Statements: | H302-H317 |
Packing Group: | N/A |
GHS Pictogram: |
|