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CAS No. : | 2096339-20-5 | MDL No. : | MFCD16294545 |
Formula : | C19H32BNO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | AFZUICGXJWDQNH-UHFFFAOYSA-N |
M.W : | 349.27 | Pubchem ID : | 71306534 |
Synonyms : |
|
Num. heavy atoms : | 25 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.68 |
Num. rotatable bonds : | 9 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 101.79 |
TPSA : | 40.16 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | Yes |
CYP3A4 inhibitor : | Yes |
Log Kp (skin permeation) : | -6.69 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.45 |
Log Po/w (WLOGP) : | 1.93 |
Log Po/w (MLOGP) : | 0.94 |
Log Po/w (SILICOS-IT) : | 2.52 |
Consensus Log Po/w : | 1.57 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.13 |
Solubility : | 0.257 mg/ml ; 0.000737 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.94 |
Solubility : | 0.404 mg/ml ; 0.00116 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -5.57 |
Solubility : | 0.000934 mg/ml ; 0.00000267 mol/l |
Class : | Moderately soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.34 |
Signal Word: | Warning | Class: | |
Precautionary Statements: | P261-P272-P273-P280-P302+P352-P333+P313-P363-P501 | UN#: | |
Hazard Statements: | H317-H413 | Packing Group: | |
GHS Pictogram: |
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