Alternatived Products of [ 19436-52-3 ]
Product Details of [ 19436-52-3 ]
CAS No. : | 19436-52-3 |
MDL No. : | MFCD00063133 |
Formula : |
C5H9NO3
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | KTHDTJVBEPMMGL-GSVOUGTGSA-N |
M.W : |
131.13
|
Pubchem ID : | 132213 |
Synonyms : |
|
Chemical Name : | Ac-D-Ala-OH |
Calculated chemistry of [ 19436-52-3 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
9 |
Num. arom. heavy atoms : |
0 |
Fraction Csp3 : |
0.6 |
Num. rotatable bonds : |
3 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
30.92 |
TPSA : |
66.4 ?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) : |
-7.72 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.85 |
Log Po/w (XLOGP3) : |
-0.87 |
Log Po/w (WLOGP) : |
-0.4 |
Log Po/w (MLOGP) : |
-0.54 |
Log Po/w (SILICOS-IT) : |
-0.63 |
Consensus Log Po/w : |
-0.32 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.56 |
Water Solubility
Log S (ESOL) : |
0.09 |
Solubility : |
162.0 mg/ml ; 1.24 mol/l |
Class : |
Highly soluble |
Log S (Ali) : |
-0.04 |
Solubility : |
119.0 mg/ml ; 0.906 mol/l |
Class : |
Very soluble |
Log S (SILICOS-IT) : |
-0.04 |
Solubility : |
119.0 mg/ml ; 0.91 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.43 |