Alternatived Products of [ 220513-46-2 ] Product Details of [ 220513-46-2 ]
CAS No. : | 220513-46-2 | MDL No. : | MFCD11053791 |
Formula : |
C9H5BrFN
| Boiling Point : | No data available |
Linear Structure Formula : | - | InChI Key : | DDCOYWOYIUEOHQ-UHFFFAOYSA-N |
M.W : |
226.05
| Pubchem ID : | 46738885 |
Synonyms : | |
Calculated chemistry of [ 220513-46-2 ] Expand+
Physicochemical Properties
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 10 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 0 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 49.4 |
TPSA : | 12.89 Ų |
Pharmacokinetics
GI absorption : | High |
BBB permeant : | Yes |
P-gp substrate : | No |
CYP1A2 inhibitor : | Yes |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -5.63 cm/s |
Lipophilicity
Log Po/w (iLOGP) : | 2.09 |
Log Po/w (XLOGP3) : | 2.88 |
Log Po/w (WLOGP) : | 3.56 |
Log Po/w (MLOGP) : | 2.98 |
Log Po/w (SILICOS-IT) : | 3.54 |
Consensus Log Po/w : | 3.01 |
Druglikeness
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Water Solubility
Log S (ESOL) : | -3.67 |
Solubility : | 0.048 mg/ml ; 0.000213 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.81 |
Solubility : | 0.35 mg/ml ; 0.00155 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.84 |
Solubility : | 0.00327 mg/ml ; 0.0000145 mol/l |
Class : | Moderately soluble |
Medicinal Chemistry
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.42 |
Safety of [ 220513-46-2 ]