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CAS No. : | 497959-39-4 | MDL No. : | MFCD11520539 |
Formula : | C15H25BO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | LRAWEULWMCQGQZ-UHFFFAOYSA-N |
M.W : | 280.17 | Pubchem ID : | 46849076 |
Synonyms : |
|
Num. heavy atoms : | 20 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 0.8 |
Num. rotatable bonds : | 4 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 79.86 |
TPSA : | 44.76 Ų |
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.92 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 2.94 |
Log Po/w (WLOGP) : | 3.05 |
Log Po/w (MLOGP) : | 1.71 |
Log Po/w (SILICOS-IT) : | 2.22 |
Consensus Log Po/w : | 1.99 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.17 |
Solubility : | 0.192 mg/ml ; 0.000684 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.54 |
Solubility : | 0.0804 mg/ml ; 0.000287 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -3.6 |
Solubility : | 0.0712 mg/ml ; 0.000254 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 3.9 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P264-P270-P301+P312-P330 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
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