Alternatived Products of [ 1161787-83-2 ]
Product Details of [ 1161787-83-2 ]
CAS No. : | 1161787-83-2 |
MDL No. : | MFCD06659267 |
Formula : |
C16H20BrNO4
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | WLZJBSBJNUMFEY-OLZOCXBDSA-N |
M.W : |
370.24
|
Pubchem ID : | 44828618 |
Synonyms : |
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Calculated chemistry of [ 1161787-83-2 ]
Physicochemical Properties
Num. heavy atoms : |
22 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.5 |
Num. rotatable bonds : |
5 |
Num. H-bond acceptors : |
4.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
90.55 |
TPSA : |
66.84 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
Yes |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-6.53 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.85 |
Log Po/w (XLOGP3) : |
2.86 |
Log Po/w (WLOGP) : |
3.1 |
Log Po/w (MLOGP) : |
2.71 |
Log Po/w (SILICOS-IT) : |
2.25 |
Consensus Log Po/w : |
2.75 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.56 |
Water Solubility
Log S (ESOL) : |
-3.81 |
Solubility : |
0.0575 mg/ml ; 0.000155 mol/l |
Class : |
Soluble |
Log S (Ali) : |
-3.92 |
Solubility : |
0.0442 mg/ml ; 0.000119 mol/l |
Class : |
Soluble |
Log S (SILICOS-IT) : |
-3.45 |
Solubility : |
0.13 mg/ml ; 0.000352 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
0.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
3.38 |
Safety of [ 1161787-83-2 ]
Signal Word: | Warning |
Class: | N/A |
Precautionary Statements: | P280 |
UN#: | N/A |
Hazard Statements: | H302-H317 |
Packing Group: | N/A |
GHS Pictogram: |
|