Alternatived Products of [ 144001-42-3 ]
Product Details of [ 144001-42-3 ]
CAS No. : | 144001-42-3 |
MDL No. : | MFCD18651713 |
Formula : |
C11H15NO3
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | GMZGWPPEZCREPP-UHFFFAOYSA-N |
M.W : |
209.24
|
Pubchem ID : | 11117294 |
Synonyms : |
|
Chemical Name : | Methyl 2-(benzylamino)-3-hydroxypropanoate |
Calculated chemistry of [ 144001-42-3 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
15 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.36 |
Num. rotatable bonds : |
6 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
2.0 |
Molar Refractivity : |
55.88 |
TPSA : |
58.56 ?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) : |
-6.4 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.07 |
Log Po/w (XLOGP3) : |
1.65 |
Log Po/w (WLOGP) : |
0.16 |
Log Po/w (MLOGP) : |
0.85 |
Log Po/w (SILICOS-IT) : |
1.21 |
Consensus Log Po/w : |
1.19 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-2.08 |
Solubility : |
1.75 mg/ml ; 0.00838 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-2.49 |
Solubility : |
0.672 mg/ml ; 0.00321 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-2.81 |
Solubility : |
0.32 mg/ml ; 0.00153 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
1.89 |
Safety of [ 144001-42-3 ]