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CAS No. : | 1704073-35-7 | MDL No. : | MFCD28384251 |
Formula : | C10H13BFNO3 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SZSMQSHSRZQGDJ-UHFFFAOYSA-N |
M.W : | 225.02 | Pubchem ID : | 91759250 |
Synonyms : |
|
Num. heavy atoms : | 16 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 61.95 |
TPSA : | 52.93 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) : | -7.19 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 0.68 |
Log Po/w (WLOGP) : | -0.62 |
Log Po/w (MLOGP) : | 0.12 |
Log Po/w (SILICOS-IT) : | -0.28 |
Consensus Log Po/w : | -0.02 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.81 |
Solubility : | 3.49 mg/ml ; 0.0155 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.37 |
Solubility : | 9.64 mg/ml ; 0.0428 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -1.76 |
Solubility : | 3.9 mg/ml ; 0.0173 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.25 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338-P304+P340-P405-P501 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
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