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CAS No. : | 189619-55-4 | MDL No. : | MFCD07372495 |
Formula : | C15H21NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZYCITKXROAFBAR-LBPRGKRZSA-N |
M.W : | 279.33 | Pubchem ID : | 7014954 |
Synonyms : |
|
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.47 |
Num. rotatable bonds : | 8 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 76.15 |
TPSA : | 75.63 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -6.29 cm/s |
Log Po/w (iLOGP) : | 2.45 |
Log Po/w (XLOGP3) : | 2.42 |
Log Po/w (WLOGP) : | 2.45 |
Log Po/w (MLOGP) : | 2.22 |
Log Po/w (SILICOS-IT) : | 2.03 |
Consensus Log Po/w : | 2.31 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.79 |
Solubility : | 0.453 mg/ml ; 0.00162 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.65 |
Solubility : | 0.0624 mg/ml ; 0.000224 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.58 |
Solubility : | 0.0738 mg/ml ; 0.000264 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.73 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280 | UN#: | N/A |
Hazard Statements: | H317 | Packing Group: | N/A |
GHS Pictogram: |
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