Alternatived Products of [ 556-33-2 ]
Product Details of [ 556-33-2 ]
CAS No. : | 556-33-2 |
MDL No. : | MFCD00036223 |
Formula : |
C6H11N3O4
|
Boiling Point : |
No data available |
Linear Structure Formula : | NH3CH2CONHCH2CONHCH2CO2 |
InChI Key : | XKUKSGPZAADMRA-UHFFFAOYSA-N |
M.W : |
189.17
|
Pubchem ID : | 11161 |
Synonyms : |
|
Chemical Name : | H-Gly-Gly-Gly-OH |
Calculated chemistry of [ 556-33-2 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
13 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.5 |
Num. rotatable bonds : |
7 |
Num. H-bond acceptors : |
5.0 |
Num. H-bond donors : |
4.0 |
Molar Refractivity : |
41.44 |
TPSA : |
121.52 ?2 |
Pharmacokinetics
GI absorption : |
Low |
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) : |
-9.36 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
-0.33 |
Log Po/w (XLOGP3) : |
-2.68 |
Log Po/w (WLOGP) : |
-2.74 |
Log Po/w (MLOGP) : |
-2.29 |
Log Po/w (SILICOS-IT) : |
-1.85 |
Consensus Log Po/w : |
-1.98 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
1.14 |
Solubility : |
2600.0 mg/ml ; 13.7 mol/l |
Class : |
Highly soluble |
Log S (Ali) : |
0.68 |
Solubility : |
901.0 mg/ml ; 4.76 mol/l |
Class : |
Highly soluble |
Log S (SILICOS-IT) : |
-0.11 |
Solubility : |
146.0 mg/ml ; 0.771 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.59 |