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CAS No. : | 791028-27-8 | MDL No. : | MFCD20926377 |
Formula : | C7H15NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | DEZXLFKSYRODPB-UHFFFAOYSA-N |
M.W : | 177.20 | Pubchem ID : | 14462391 |
Synonyms : |
|
Chemical Name : | 3-(2-(2-Aminoethoxy)ethoxy)propanoic acid |
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.86 |
Num. rotatable bonds : | 8 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 42.41 |
TPSA : | 81.78 Ų |
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) : | -10.07 cm/s |
Log Po/w (iLOGP) : | 1.33 |
Log Po/w (XLOGP3) : | -3.79 |
Log Po/w (WLOGP) : | -0.55 |
Log Po/w (MLOGP) : | -0.93 |
Log Po/w (SILICOS-IT) : | -0.14 |
Consensus Log Po/w : | -0.82 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | 1.98 |
Solubility : | 16800.0 mg/ml ; 94.9 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 2.66 |
Solubility : | 81800.0 mg/ml ; 462.0 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -0.8 |
Solubility : | 28.0 mg/ml ; 0.158 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 2.0 |
Synthetic accessibility : | 2.33 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H335 | Packing Group: | N/A |
GHS Pictogram: |
A1374486[ 127457-78-7 ]
3-(2-(2-Aminoethoxy)ethoxy)propanoic acid hydrochloride
Reason: