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CAS No. : | 2304634-92-0 | MDL No. : | MFCD22690619 |
Formula : | C14H15BF3NO4 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZCDHMTGOQPAIPQ-UHFFFAOYSA-N |
M.W : | 329.08 | Pubchem ID : | 91654995 |
Synonyms : |
|
Num. heavy atoms : | 23 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.36 |
Num. rotatable bonds : | 5 |
Num. H-bond acceptors : | 7.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 78.97 |
TPSA : | 71.69 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) : | -6.11 cm/s |
Log Po/w (iLOGP) : | 0.0 |
Log Po/w (XLOGP3) : | 3.09 |
Log Po/w (WLOGP) : | 3.28 |
Log Po/w (MLOGP) : | 1.86 |
Log Po/w (SILICOS-IT) : | 0.63 |
Consensus Log Po/w : | 1.77 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -3.79 |
Solubility : | 0.0538 mg/ml ; 0.000163 mol/l |
Class : | Soluble |
Log S (Ali) : | -4.26 |
Solubility : | 0.018 mg/ml ; 0.0000546 mol/l |
Class : | Moderately soluble |
Log S (SILICOS-IT) : | -3.11 |
Solubility : | 0.256 mg/ml ; 0.000778 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.71 |
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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