Alternatived Products of [ 62247-21-6 ]
Product Details of [ 62247-21-6 ]
CAS No. : | 62247-21-6 |
MDL No. : | MFCD01549598 |
Formula : |
C8H10N2O2
|
Boiling Point : |
No data available |
Linear Structure Formula : | - |
InChI Key : | QOTCEJINJFHMLO-UHFFFAOYSA-N |
M.W : |
166.18
|
Pubchem ID : | 3606547 |
Synonyms : |
|
Chemical Name : | 3-Amino-3-(3-pyridyl)propionic Acid |
Calculated chemistry of [ 62247-21-6 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
12 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.25 |
Num. rotatable bonds : |
3 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
43.3 |
TPSA : |
76.21 Ų |
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) : |
-9.47 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.76 |
Log Po/w (XLOGP3) : |
-3.04 |
Log Po/w (WLOGP) : |
0.23 |
Log Po/w (MLOGP) : |
-0.46 |
Log Po/w (SILICOS-IT) : |
0.35 |
Consensus Log Po/w : |
-0.43 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
0.87 |
Solubility : |
1240.0 mg/ml ; 7.46 mol/l |
Class : |
Highly soluble |
Log S (Ali) : |
2.0 |
Solubility : |
16700.0 mg/ml ; 101.0 mol/l |
Class : |
Highly soluble |
Log S (SILICOS-IT) : |
-1.49 |
Solubility : |
5.44 mg/ml ; 0.0327 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.95 |