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CAS No. : | 167392-57-6 | MDL No. : | MFCD00799538 |
Formula : | C12H21NO8 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | - |
M.W : | 307.30 | Pubchem ID : | - |
Synonyms : |
|
Chemical Name : | (R)-Ethyl piperidine-3-carboxylate (2S,3S)-2,3-dihydroxysuccinate |
Num. heavy atoms : | 21 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.75 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 9.0 |
Num. H-bond donors : | 5.0 |
Molar Refractivity : | 73.67 |
TPSA : | 153.39 Ų |
GI absorption : | Low |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -10.77 cm/s |
Log Po/w (iLOGP) : | 1.34 |
Log Po/w (XLOGP3) : | -3.65 |
Log Po/w (WLOGP) : | -1.95 |
Log Po/w (MLOGP) : | -1.56 |
Log Po/w (SILICOS-IT) : | 1.22 |
Consensus Log Po/w : | -0.92 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 1.0 |
Egan : | 1.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.11 |
Log S (ESOL) : | 0.95 |
Solubility : | 2740.0 mg/ml ; 8.92 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 1.02 |
Solubility : | 3180.0 mg/ml ; 10.4 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -1.56 |
Solubility : | 8.52 mg/ml ; 0.0277 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.43 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H319 | Packing Group: | N/A |
GHS Pictogram: |
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