Alternatived Products of [ 161401-82-7 ]
Product Details of [ 161401-82-7 ]
CAS No. : | 161401-82-7 |
MDL No. : | MFCD00016489 |
Formula : |
C21H28FN3O7
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | SUUHZYLYARUNIA-YEWWUXTCSA-N |
M.W : |
453.46
|
Pubchem ID : | 5497171 |
Synonyms : |
Z-Val-Ala-Asp-(OH)-Fluoromethyl Ketone;Caspase Inhibitor VI;Z-VAD(OH)-FMK
|
Calculated chemistry of [ 161401-82-7 ]
Physicochemical Properties
Num. heavy atoms : |
32 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.48 |
Num. rotatable bonds : |
16 |
Num. H-bond acceptors : |
8.0 |
Num. H-bond donors : |
4.0 |
Molar Refractivity : |
111.21 |
TPSA : |
150.9 Ų |
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 : |
No |
Log Kp (skin permeation) : |
-7.96 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.2 |
Log Po/w (XLOGP3) : |
1.56 |
Log Po/w (WLOGP) : |
1.21 |
Log Po/w (MLOGP) : |
0.37 |
Log Po/w (SILICOS-IT) : |
1.88 |
Consensus Log Po/w : |
1.44 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
2.0 |
Egan : |
1.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.11 |
Water Solubility
Log S (ESOL) : |
-2.72 |
Solubility : |
0.87 mg/ml ; 0.00192 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-4.34 |
Solubility : |
0.0208 mg/ml ; 0.0000458 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-4.18 |
Solubility : |
0.0298 mg/ml ; 0.0000656 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
4.31 |
Safety of [ 161401-82-7 ]