Alternatived Products of [ 300817-68-9 ]
Product Details of [ 300817-68-9 ]
CAS No. : | 300817-68-9 |
MDL No. : | MFCD03453544 |
Formula : |
C15H14BrNO3S2
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | - |
M.W : |
400.31
|
Pubchem ID : | - |
Synonyms : |
BHI1
|
Calculated chemistry of [ 300817-68-9 ]
Physicochemical Properties
Num. heavy atoms : |
22 |
Num. arom. heavy atoms : |
6 |
Fraction Csp3 : |
0.27 |
Num. rotatable bonds : |
4 |
Num. H-bond acceptors : |
3.0 |
Num. H-bond donors : |
1.0 |
Molar Refractivity : |
99.93 |
TPSA : |
115.0 Ų |
Pharmacokinetics
GI absorption : |
High |
BBB permeant : |
No |
P-gp substrate : |
No |
CYP1A2 inhibitor : |
Yes |
CYP2C19 inhibitor : |
Yes |
CYP2C9 inhibitor : |
Yes |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
Yes |
Log Kp (skin permeation) : |
-5.45 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
2.69 |
Log Po/w (XLOGP3) : |
4.63 |
Log Po/w (WLOGP) : |
3.27 |
Log Po/w (MLOGP) : |
2.32 |
Log Po/w (SILICOS-IT) : |
4.32 |
Consensus Log Po/w : |
3.45 |
Druglikeness
Lipinski : |
0.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
0.0 |
Muegge : |
0.0 |
Bioavailability Score : |
0.56 |
Water Solubility
Log S (ESOL) : |
-5.18 |
Solubility : |
0.00267 mg/ml ; 0.00000666 mol/l |
Class : |
Moderately soluble |
Log S (Ali) : |
-6.77 |
Solubility : |
0.0000679 mg/ml ; 0.00000017 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-3.7 |
Solubility : |
0.0791 mg/ml ; 0.000198 mol/l |
Class : |
Soluble |
Medicinal Chemistry
PAINS : |
1.0 alert |
Brenk : |
2.0 alert |
Leadlikeness : |
2.0 |
Synthetic accessibility : |
3.72 |
Safety of [ 300817-68-9 ]
Signal Word: | Warning |
Class: | N/A |
Precautionary Statements: | P280 |
UN#: | N/A |
Hazard Statements: | H302+H312+H332 |
Packing Group: | N/A |
GHS Pictogram: |
|