Alternatived Products of [ 131880-16-5 ]
Product Details of [ 131880-16-5 ]
CAS No. : | 131880-16-5 |
MDL No. : | MFCD01073545 |
Formula : |
C13H8BF7S
|
Boiling Point : |
- |
Linear Structure Formula : | - |
InChI Key : | VTVISWLINKWMQZ-UHFFFAOYSA-N |
M.W : |
340.07
|
Pubchem ID : | 2777504 |
Synonyms : |
|
Calculated chemistry of [ 131880-16-5 ]
Physicochemical Properties
Num. heavy atoms : |
22 |
Num. arom. heavy atoms : |
12 |
Fraction Csp3 : |
0.08 |
Num. rotatable bonds : |
1 |
Num. H-bond acceptors : |
7.0 |
Num. H-bond donors : |
0.0 |
Molar Refractivity : |
72.02 |
TPSA : |
25.3 Ų |
Pharmacokinetics
GI absorption : |
Low |
BBB permeant : |
No |
P-gp substrate : |
Yes |
CYP1A2 inhibitor : |
No |
CYP2C19 inhibitor : |
No |
CYP2C9 inhibitor : |
No |
CYP2D6 inhibitor : |
No |
CYP3A4 inhibitor : |
No |
Log Kp (skin permeation) : |
-2.89 cm/s |
Lipophilicity
Log Po/w (iLOGP) : |
0.0 |
Log Po/w (XLOGP3) : |
7.72 |
Log Po/w (WLOGP) : |
8.46 |
Log Po/w (MLOGP) : |
5.18 |
Log Po/w (SILICOS-IT) : |
3.28 |
Consensus Log Po/w : |
4.93 |
Druglikeness
Lipinski : |
1.0 |
Ghose : |
None |
Veber : |
0.0 |
Egan : |
1.0 |
Muegge : |
2.0 |
Bioavailability Score : |
0.55 |
Water Solubility
Log S (ESOL) : |
-7.15 |
Solubility : |
0.0000241 mg/ml ; 0.0000000709 mol/l |
Class : |
Poorly soluble |
Log S (Ali) : |
-8.09 |
Solubility : |
0.00000274 mg/ml ; 0.0000000081 mol/l |
Class : |
Poorly soluble |
Log S (SILICOS-IT) : |
-5.91 |
Solubility : |
0.000416 mg/ml ; 0.00000122 mol/l |
Class : |
Moderately soluble |
Medicinal Chemistry
PAINS : |
0.0 alert |
Brenk : |
2.0 alert |
Leadlikeness : |
1.0 |
Synthetic accessibility : |
2.95 |
Safety of [ 131880-16-5 ]