Alternatived Products of [ 2349371-98-6 ]
Product Details of [ 2349371-98-6 ]
CAS No. : | 2349371-98-6 |
MDL No. : | MFCD31924862 |
Formula : |
C8H6BrN3O2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | FYXCHRIDCPSENN-UHFFFAOYSA-N |
M.W : | 256.06 |
Pubchem ID : | 138958435 |
Synonyms : |
|
Calculated chemistry of [ 2349371-98-6 ]
Physicochemical Properties
Num. heavy atoms : |
14 |
Num. arom. heavy atoms : |
9 |
Fraction Csp3 : |
0.12 |
Num. rotatable bonds : |
2 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
51.97 |
TPSA : |
56.49 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) : |
-6.64 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
1.64 |
Log Po/w (XLOGP3) : |
1.72 |
Log Po/w (WLOGP) : |
1.28 |
Log Po/w (MLOGP) : |
1.04 |
Log Po/w (SILICOS-IT) : |
0.93 |
Consensus Log Po/w : |
1.32 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-2.85 |
Solubility : |
0.358 mg/ml ; 0.0014 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-2.52 |
Solubility : |
0.769 mg/ml ; 0.003 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-2.65 |
Solubility : |
0.579 mg/ml ; 0.00226 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
1.98 |
Safety of [ 2349371-98-6 ]