Alternatived Products of [ 1305320-63-1 ]
Product Details of [ 1305320-63-1 ]
CAS No. : | 1305320-63-1 |
MDL No. : | MFCD18911741 |
Formula : |
C26H32Cl2N2O2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | KKJDHOMITBURAP-UHFFFAOYSA-N |
M.W : | 475.45 g/mol |
Pubchem ID : | 71432808 |
Synonyms : |
|
Calculated chemistry of [ 1305320-63-1 ]
Physicochemical Properties
Num. heavy atoms : |
32 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.42 |
Num. rotatable bonds : |
5 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
142.52 |
TPSA : |
43.78 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-6.4 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
3.94 |
Log Po/w (WLOGP) : |
5.86 |
Log Po/w (MLOGP) : |
4.87 |
Log Po/w (SILICOS-IT) : |
5.21 |
Consensus Log Po/w : |
3.98 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-5.22 |
Solubility : |
0.00288 mg/ml ; 0.00000606 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-4.56 |
Solubility : |
0.0131 mg/ml ; 0.0000276 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-7.38 |
Solubility : |
0.00002 mg/ml ; 0.000000042 mol/l |
Class : |
Poorly soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.54 |
Safety of [ 1305320-63-1 ]