Alternatived Products of [ 289039-21-0 ]
Product Details of [ 289039-21-0 ]
CAS No. : | 289039-21-0 |
MDL No. : | MFCD00672949 |
Formula : |
C7H3BrIN
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | LHQMIDOWAGGZMD-UHFFFAOYSA-N |
M.W : |
307.91
|
Pubchem ID : | 45073541 |
Synonyms : |
|
Calculated chemistry of [ 289039-21-0 ]
Physicochemical Properties
Num. heavy atoms : |
10 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.0 |
Num. rotatable bonds : |
0 |
Num. H-bond acceptors : |
1.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
51.57 |
TPSA : |
23.79 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-6.06 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.22 |
Log Po/w (XLOGP3) : |
2.98 |
Log Po/w (WLOGP) : |
2.93 |
Log Po/w (MLOGP) : |
3.08 |
Log Po/w (SILICOS-IT) : |
3.44 |
Consensus Log Po/w : |
2.93 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
1.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-4.07 |
Solubility : |
0.0262 mg/ml ; 0.000085 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-3.14 |
Solubility : |
0.221 mg/ml ; 0.000719 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-4.27 |
Solubility : |
0.0165 mg/ml ; 0.0000536 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
1.0 alert |
Leadlikeness : |
0.0 |
Synthetic accessibility : |
2.3 |
Safety of [ 289039-21-0 ]