Alternatived Products of [ 393553-55-4 ] Product Details of [ 393553-55-4 ]
CAS No. : | 393553-55-4 | MDL No. : | MFCD03095207 |
Formula : |
C9H8BrNO
| Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | CZJYKEPYJHPVOD-UHFFFAOYSA-N |
M.W : |
226.07
| Pubchem ID : | 24728026 |
Synonyms : | |
Calculated chemistry of [ 393553-55-4 ] Expand+
Physicochemical Properties
Num. heavy atoms : | 12 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.11 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 1.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 52.49 |
TPSA : | 25.02 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) : | -5.75 cm/s |
Lipophilicity
Log Po/w (iLOGP) : | 2.13 |
Log Po/w (XLOGP3) : | 2.71 |
Log Po/w (WLOGP) : | 2.94 |
Log Po/w (MLOGP) : | 1.95 |
Log Po/w (SILICOS-IT) : | 3.17 |
Consensus Log Po/w : | 2.58 |
Druglikeness
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.55 |
Water Solubility
Log S (ESOL) : | -3.44 |
Solubility : | 0.0825 mg/ml ; 0.000365 mol/l |
Class : | Soluble |
Log S (Ali) : | -2.89 |
Solubility : | 0.292 mg/ml ; 0.00129 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -4.27 |
Solubility : | 0.0121 mg/ml ; 0.0000537 mol/l |
Class : | Moderately soluble |
Medicinal Chemistry
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.74 |
Safety of [ 393553-55-4 ]