Alternatived Products of [ 62234-36-0 ]
Product Details of [ 62234-36-0 ]
CAS No. : | 62234-36-0 |
MDL No. : | MFCD01318749 |
Formula : |
C16H22N2O6
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | WJKGPJRAGHSOLM-GFCCVEGCSA-N |
M.W : |
338.36
|
Pubchem ID : | 7006678 |
Synonyms : |
|
Chemical Name : | Z-D-Dap(Boc)-OH |
Calculated chemistry of [ 62234-36-0 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
24 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.44 |
Num. rotatable bonds : |
11 |
Num. H-bond acceptors : |
6.0 |
Num. H-bond donors : |
3.0 |
Molar Refractivity : |
85.43 |
TPSA : |
113.96 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-7.11 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.73 |
Log Po/w (XLOGP3) : |
1.77 |
Log Po/w (WLOGP) : |
1.74 |
Log Po/w (MLOGP) : |
1.21 |
Log Po/w (SILICOS-IT) : |
0.83 |
Consensus Log Po/w : |
1.66 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
1.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.56 |
Water Solubility
Log S (ESOL) : |
-2.51 |
Solubility : |
1.04 mg/ml ; 0.00308 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.78 |
Solubility : |
0.056 mg/ml ; 0.000166 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-3.29 |
Solubility : |
0.174 mg/ml ; 0.000513 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
3.32 |