Alternatived Products of [ 1284293-40-8 ]
Product Details of [ 1284293-40-8 ]
CAS No. : | 1284293-40-8 |
MDL No. : | MFCD29904976 |
Formula : |
C14H9BrN2O
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | WDRHENMONWPLEC-UHFFFAOYSA-N |
M.W : |
301.14
|
Pubchem ID : | 101901978 |
Synonyms : |
|
Calculated chemistry of [ 1284293-40-8 ] Expand+
Physicochemical Properties
Num. heavy atoms : |
18 |
Num. arom. heavy atoms : |
15 |
Fraction Csp3 : |
0.0 |
Num. rotatable bonds : |
2 |
Num. H-bond acceptors : |
2.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
72.77 |
TPSA : |
34.37 ?2 |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
Yes |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-5.2 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.68 |
Log Po/w (XLOGP3) : |
4.13 |
Log Po/w (WLOGP) : |
3.33 |
Log Po/w (MLOGP) : |
2.23 |
Log Po/w (SILICOS-IT) : |
3.0 |
Consensus Log Po/w : |
3.07 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-4.79 |
Solubility : |
0.00484 mg/ml ; 0.0000161 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-4.56 |
Solubility : |
0.00832 mg/ml ; 0.0000276 mol/l |
Class : |
Moderately soluble |
Log S (SILICOS-IT) : |
-5.39 |
Solubility : |
0.00122 mg/ml ; 0.00000406 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.12 |
Safety of [ 1284293-40-8 ]