Alternatived Products of [ 882663-88-9 ]
Product Details of [ 882663-88-9 ]
CAS No. : | 882663-88-9 |
MDL No. : | MFCD09970318 |
Formula : |
C29H28F3N5O2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | DVRSTRMZTAPMKO-UHFFFAOYSA-N |
M.W : |
535.56
|
Pubchem ID : | 16086114 |
Synonyms : |
|
Calculated chemistry of [ 882663-88-9 ]
Physicochemical Properties
Num. heavy atoms : |
39 |
Num. arom. heavy atoms : |
22 |
Fraction Csp3 : |
0.28 |
Num. rotatable bonds : |
9 |
Num. H-bond acceptors : |
8.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
148.28 |
TPSA : |
79.38 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-5.85 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
4.45 |
Log Po/w (XLOGP3) : |
5.23 |
Log Po/w (WLOGP) : |
6.01 |
Log Po/w (MLOGP) : |
3.53 |
Log Po/w (SILICOS-IT) : |
5.57 |
Consensus Log Po/w : |
4.96 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
1.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-6.28 |
Solubility : |
0.000282 mg/ml ; 0.000000526 mol/l |
Class : |
Poorly soluble |
Log S (Ali) : |
-6.65 |
Solubility : |
0.000121 mg/ml ; 0.000000226 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-10.46 |
Solubility : |
0.0000000184 mg/ml ; 0.0 mol/l |
Class : |
Insoluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
3.0 |
Synthetic accessibility : |
3.59 |
Safety of [ 882663-88-9 ]
Categories