Alternatived Products of [ 1333327-56-2 ]
Product Details of [ 1333327-56-2 ]
CAS No. : | 1333327-56-2 |
MDL No. : | MFCD31539844 |
Formula : |
C25H32ClN5O4
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | BCOFJDCZCSLJAM-HRNDJLQDSA-N |
M.W : |
502.01
|
Pubchem ID : | 132350867 |
Synonyms : |
|
Calculated chemistry of [ 1333327-56-2 ]
Physicochemical Properties
Num. heavy atoms : |
35 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.4 |
Num. rotatable bonds : |
10 |
Num. H-bond acceptors : |
6.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
144.06 |
TPSA : |
96.03 Ų |
Pharmacokinetics
GI absorption : |
High |
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) : |
-7.79 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
2.21 |
Log Po/w (WLOGP) : |
2.01 |
Log Po/w (MLOGP) : |
0.93 |
Log Po/w (SILICOS-IT) : |
2.41 |
Consensus Log Po/w : |
1.51 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.94 |
Solubility : |
0.0578 mg/ml ; 0.000115 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.86 |
Solubility : |
0.0691 mg/ml ; 0.000138 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-5.67 |
Solubility : |
0.00107 mg/ml ; 0.00000212 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
4.0 |
Safety of [ 1333327-56-2 ]