Alternatived Products of [ 21653-40-7 ]
Product Details of [ 21653-40-7 ]
CAS No. : | 21653-40-7 |
MDL No. : | MFCD00063682 |
Formula : |
C19H23ClN6O4
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | DEOKFPFLXFNAON-NTISSMGPSA-N |
M.W : |
434.88
|
Pubchem ID : | 16219022 |
Synonyms : |
|
Chemical Name : | Bz-Arg-PNA.HCl |
Calculated chemistry of [ 21653-40-7 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
30 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.21 |
Num. rotatable bonds : |
12 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
5.0 |
Molar Refractivity : |
117.39 |
TPSA : |
165.92 ?2 |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-7.31 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
2.31 |
Log Po/w (WLOGP) : |
2.21 |
Log Po/w (MLOGP) : |
1.16 |
Log Po/w (SILICOS-IT) : |
-0.57 |
Consensus Log Po/w : |
1.02 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
2.0 |
Egan : |
1.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-3.5 |
Solubility : |
0.139 mg/ml ; 0.000319 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-5.43 |
Solubility : |
0.00161 mg/ml ; 0.00000369 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-5.27 |
Solubility : |
0.00235 mg/ml ; 0.00000541 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
4.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.19 |
Categories