Alternatived Products of [ 2212-76-2 ]
Product Details of [ 2212-76-2 ]
CAS No. : | 2212-76-2 |
MDL No. : | MFCD00038269 |
Formula : |
C31H51N3O6
|
Boiling Point : |
- |
Linear Structure Formula : | C19H28N2O6·C12H23N |
InChI Key : | VTDLJMATIHSOTR-RSAXXLAASA-N |
M.W : |
561.75
|
Pubchem ID : | 6451374 |
Synonyms : |
|
Chemical Name : | Z-Lys(Boc)-OH.DCHA |
Calculated chemistry of [ 2212-76-2 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
40 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.71 |
Num. rotatable bonds : |
16 |
Num. H-bond acceptors : |
7.0 |
Num. H-bond donors : |
4.0 |
Molar Refractivity : |
158.22 |
TPSA : |
125.99 ?2 |
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) : |
-6.9 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
6.4 |
Log Po/w (XLOGP3) : |
3.98 |
Log Po/w (WLOGP) : |
6.15 |
Log Po/w (MLOGP) : |
3.23 |
Log Po/w (SILICOS-IT) : |
2.07 |
Consensus Log Po/w : |
4.37 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
1.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-4.89 |
Solubility : |
0.00732 mg/ml ; 0.000013 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-6.33 |
Solubility : |
0.000265 mg/ml ; 0.000000471 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-4.47 |
Solubility : |
0.0189 mg/ml ; 0.0000336 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
3.0 |
Synthetic accessibility : |
4.87 |