Alternatived Products of [ 32703-87-0 ]
Product Details of [ 32703-87-0 ]
CAS No. : | 32703-87-0 |
MDL No. : | MFCD00038647 |
Formula : |
C12H18N2O6
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | TVWATMRQKCTKAU-UHFFFAOYSA-N |
M.W : |
286.28
|
Pubchem ID : | 10684599 |
Synonyms : |
|
Chemical Name : | Boc-β-Ala-Osu |
Calculated chemistry of [ 32703-87-0 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
20 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.67 |
Num. rotatable bonds : |
8 |
Num. H-bond acceptors : |
6.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
70.69 |
TPSA : |
102.01 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-8.14 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.82 |
Log Po/w (XLOGP3) : |
-0.13 |
Log Po/w (WLOGP) : |
0.13 |
Log Po/w (MLOGP) : |
0.35 |
Log Po/w (SILICOS-IT) : |
0.15 |
Consensus Log Po/w : |
0.46 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-1.01 |
Solubility : |
28.3 mg/ml ; 0.0988 mol/l |
Class : |
Very soluble |
Log S (Ali) : |
-1.56 |
Solubility : |
7.91 mg/ml ; 0.0276 mol/l |
Class : |
Very soluble |
Log S (SILICOS-IT) : |
-1.55 |
Solubility : |
8.09 mg/ml ; 0.0282 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.99 |